Targets

Cas#: 112953-11-4        Compound CID:  72271

Formula:  C₂₈H₂₆N₄O₄        Molecular Weight: 482.53

IUPAC Name: (2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

SMILES: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC

InChIKey: PBCZSGKMGDDXIJ-HQCWYSJUSA-N

InChI: InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1

Cas#: 312637-48-2        Compound CID:  9938402

Formula:  C₃₃H₄₁ClN₆O₂        Molecular Weight: 589.17

IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

SMILES: C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)CN6C=NC=N6

InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N

InChI: InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1

Cas#: 29451-71-6        Compound CID:  22146595

Formula:  C₆₁H₈₄N₁₆O₁₃S        Molecular Weight: 1281.48

IUPAC Name: N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[1-[3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

SMILES: CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)C6CCC(=O)N6

InChIKey: AUOCWSNQHWTPIJ-UHFFFAOYSA-N

InChI: InChI=1S/C61H84N16O13S/c1-32(2)50(60(89)66-30-49(80)70-45(27-37-29-64-31-67-37)58(87)73-43(25-35-13-8-7-9-14-35)57(86)71-40(52(63)81)22-24-91-6)75-53(82)34(5)68-56(85)44(26-36-28-65-39-16-11-10-15-38(36)39)74-54(83)42(18-20-47(62)78)72-59(88)46-17-12-23-77(46)61(90)51(33(3)4)76-55(84)41-19-21-48(79)69-41/h7-11,13-16,28-29,31-34,40-46,50-51,65H,12,17-27,30H2,1-6H3,(H2,62,78)(H2,63,81)(H,64,67)(H,66,89)(H,68,85)(H,69,79)(H,70,80)(H,71,86)(H,72,88)(H,73,87)(H,74,83)(H,75,82)(H,76,84)

Cas#: 100040-31-1        Compound CID:  131954558

Formula:  C₂₂₆H₃₃₈N₆₀O₆₆S        Molecular Weight: 4983.53

IUPAC Name: 5-amino-2-[[2-[[2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[5-amino-2-[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

SMILES: CCC(C)C(C(=O)NC(CC1=CNC=N1)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCCCN)C(=O)NC(CC7=CNC=N7)C(=O)NC(CC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N

InChIKey: MGXWVYUBJRZYPE-UHFFFAOYSA-N

InChI: InChI=1S/C226H338N60O66S/c1-21-113(11)181(285-218(343)165(107-288)278-203(328)150(88-125-60-64-131(292)65-61-125)264-212(337)163(99-179(310)311)274-217(342)164(106-287)279-222(347)183(115(13)23-3)283-215(340)152(87-123-47-29-26-30-48-123)275-224(349)185(120(18)289)280-174(301)105-245-192(317)142(70-75-175(302)303)252-187(312)117(15)248-190(315)134(232)85-124-58-62-130(291)63-59-124)220(345)250-119(17)189(314)254-146(76-82-353-20)199(324)272-160(96-176(304)305)210(335)258-141(57-39-44-81-231)200(325)282-182(114(12)22-2)221(346)276-156(92-129-103-241-109-247-129)206(331)260-144(67-72-167(234)294)197(322)259-145(68-73-168(235)295)198(323)271-161(97-177(306)307)211(336)265-151(86-122-45-27-25-28-46-122)214(339)281-180(112(9)10)219(344)277-158(94-171(238)298)209(334)266-154(90-127-101-243-136-52-34-32-50-133(127)136)205(330)263-149(84-111(7)8)202(327)262-148(83-110(5)6)201(326)249-118(16)188(313)253-143(66-71-166(233)293)196(321)255-137(53-35-40-77-227)191(316)244-104-173(300)251-138(54-36-41-78-228)193(318)256-139(55-37-42-79-229)195(320)269-157(93-170(237)297)208(333)273-162(98-178(308)309)213(338)267-153(89-126-100-242-135-51-33-31-49-132(126)135)204(329)257-140(56-38-43-80-230)194(319)268-155(91-128-102-240-108-246-128)207(332)270-159(95-172(239)299)216(341)284-184(116(14)24-4)223(348)286-186(121(19)290)225(350)261-147(226(351)352)69-74-169(236)296/h25-34,45-52,58-65,100-103,108-121,134,137-165,180-186,242-243,287-292H,21-24,35-44,53-57,66-99,104-107,227-232H2,1-20H3,(H2,233,293)(H2,234,294)(H2,235,295)(H2,236,296)(H2,237,297)(H2,238,298)(H2,239,299)(H,240,246)(H,241,247)(H,244,316)(H,245,317)(H,248,315)(H,249,326)(H,250,345)(H,251,300)(H,252,312)(H,253,313)(H,254,314)(H,255,321)(H,256,318)(H,257,329)(H,258,335)(H,259,322)(H,260,331)(H,261,350)(H,262,327)(H,263,330)(H,264,337)(H,265,336)(H,266,334)(H,267,338)(H,268,319)(H,269,320)(H,270,332)(H,271,323)(H,272,324)(H,273,333)(H,274,342)(H,275,349)(H,276,346)(H,277,344)(H,278,328)(H,279,347)(H,280,301)(H,281,339)(H,282,325)(H,283,340)(H,284,341)(H,285,343)(H,286,348)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,351,352)

Cas#: 144092-28-4        Compound CID:  16131039

Formula:  C₁₃₉H₂₂₄N₃₈O₃₂S        Molecular Weight: 2971.57

SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)N

Cas#: 1052087-90-7        Compound CID:  44583582

Formula:  C₂₆H₁₇N₃Na₂O₈S₂        Molecular Weight: 609.54

IUPAC Name: disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate

SMILES: C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChIKey: QBLLYXXXOJUNCV-UHFFFAOYSA-L

InChI: InChI=1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

Cas#: 126339-09-1        Compound CID:  90479816

Formula:  C₁₈₀H₂₇₉N₅₃O₅₄        Molecular Weight: 4049.55

IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid

SMILES: CC(C)CC(C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC=N3)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C6CCCN6C(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C7CCCN7C(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(C)N

InChIKey: AIYOBVCUSVSXOL-NYGOYQSZSA-N

InChI: InChI=1S/C176H272N52O54/c1-84(2)67-114(155(265)202-104(27-19-61-192-174(184)185)148(258)218-121(75-98-78-190-83-196-98)160(270)217-120(74-97-39-47-102(236)48-40-97)158(268)212-115(68-85(3)4)156(266)219-122(76-131(180)238)161(271)213-117(70-87(7)8)162(272)224-138(88(9)10)168(278)225-139(93(15)232)169(279)208-106(29-21-63-194-176(188)189)145(255)204-108(49-54-130(179)237)150(260)201-103(26-18-60-191-173(182)183)146(256)210-113(140(181)250)71-94-33-41-99(233)42-34-94)214-164(274)124(80-229)221-142(252)90(12)197-153(263)118(72-95-35-43-100(234)44-36-95)216-159(269)119(73-96-37-45-101(235)46-38-96)215-147(257)105(28-20-62-193-175(186)187)203-163(273)125(81-230)222-157(267)116(69-86(5)6)211-152(262)110(52-57-135(244)245)205-151(261)111(53-58-136(246)247)207-167(277)129-32-24-66-228(129)172(282)126(82-231)223-143(253)91(13)198-154(264)123(77-137(248)249)220-149(259)107(50-55-133(240)241)200-132(239)79-195-165(275)127-30-22-64-226(127)170(280)92(14)199-144(254)109(51-56-134(242)243)206-166(276)128-31-23-65-227(128)171(281)112(25-16-17-59-177)209-141(251)89(11)178/h33-48,78,83-93,103-129,138-139,229-236H,16-32,49-77,79-82,177-178H2,1-15H3,(H2,179,237)(H2,180,238)(H2,181,250)(H,190,196)(H,195,275)(H,197,263)(H,198,264)(H,199,254)(H,200,239)(H,201,260)(H,202,265)(H,203,273)(H,204,255)(H,205,261)(H,206,276)(H,207,277)(H,208,279)(H,209,251)(H,210,256)(H,211,262)(H,212,268)(H,213,271)(H,214,274)(H,215,257)(H,216,269)(H,217,270)(H,218,258)(H,219,266)(H,220,259)(H,221,252)(H,222,267)(H,223,253)(H,224,272)(H,225,278)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,138-,139-/m0/s1

Cas#: 5534-95-2        Compound CID:  9853654

Formula:  C₃₇H₄₉N₇O₉(free base)        Molecular Weight: 767.89(free base)

IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

SMILES: CC(C)(C)OC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N

InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N

InChI: InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1

Cas#: 58-64-0        Compound CID:  6022

Formula:  C₁₀H₁₅N₅O₁₀P₂        Molecular Weight: 427.2

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

SMILES: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O

InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N

InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Cas#: 314045-39-1        Compound CID:  3372016

Formula:  C₂₄H₂₄N₆O₂S₃        Molecular Weight: 524.68

IUPAC Name: 2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

SMILES: C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)NC(=O)CC4=CC=CC=C4

InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N

InChI: InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)

Cas#: 83930-13-6        Compound CID:  16132353

Formula:  C₂₁₅H₃₅₈N₇₂O₆₆S        Molecular Weight: 5039.65

IUPAC Name: (4S)-4-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

SMILES: CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N

InChIKey: JAHCMOSSKRAPEL-IBFVROBCSA-N

InChI: InChI=1S/C215H358N72O66S/c1-24-106(15)166(285-174(318)112(21)251-193(337)145(91-163(309)310)270-173(317)109(18)249-175(319)119(218)86-115-49-53-117(293)54-50-115)208(352)278-142(87-114-39-27-26-28-40-114)200(344)287-168(113(22)292)209(353)279-144(90-157(225)301)199(343)283-150(99-291)204(348)274-141(88-116-51-55-118(294)56-52-116)197(341)261-126(47-37-78-243-214(235)236)181(325)260-122(42-30-32-73-217)192(336)284-165(105(13)14)206(350)277-137(82-101(5)6)178(322)247-95-160(304)253-129(58-65-152(220)296)185(329)272-140(85-104(11)12)196(340)282-147(96-288)202(346)252-111(20)172(316)256-124(45-35-76-241-212(231)232)180(324)259-121(41-29-31-72-216)184(328)271-139(84-103(9)10)195(339)273-138(83-102(7)8)194(338)266-133(61-68-155(223)299)190(334)276-146(92-164(311)312)201(345)286-167(107(16)25-2)207(351)268-135(71-80-354-23)191(335)281-148(97-289)203(347)262-127(48-38-79-244-215(237)238)182(326)264-131(59-66-153(221)297)187(331)263-128(57-64-151(219)295)177(321)246-94-159(303)254-130(62-69-161(305)306)186(330)280-149(98-290)205(349)275-143(89-156(224)300)198(342)267-132(60-67-154(222)298)188(332)265-134(63-70-162(307)308)189(333)258-120(43-33-74-239-210(227)228)176(320)245-93-158(302)248-108(17)170(314)255-123(44-34-75-240-211(229)230)179(323)250-110(19)171(315)257-125(46-36-77-242-213(233)234)183(327)269-136(169(226)313)81-100(3)4/h26-28,39-40,49-56,100-113,119-150,165-168,288-294H,24-25,29-38,41-48,57-99,216-218H2,1-23H3,(H2,219,295)(H2,220,296)(H2,221,297)(H2,222,298)(H2,223,299)(H2,224,300)(H2,225,301)(H2,226,313)(H,245,320)(H,246,321)(H,247,322)(H,248,302)(H,249,319)(H,250,323)(H,251,337)(H,252,346)(H,253,304)(H,254,303)(H,255,314)(H,256,316)(H,257,315)(H,258,333)(H,259,324)(H,260,325)(H,261,341)(H,262,347)(H,263,331)(H,264,326)(H,265,332)(H,266,338)(H,267,342)(H,268,351)(H,269,327)(H,270,317)(H,271,328)(H,272,329)(H,273,339)(H,274,348)(H,275,349)(H,276,334)(H,277,350)(H,278,352)(H,279,353)(H,280,330)(H,281,335)(H,282,340)(H,283,343)(H,284,336)(H,285,318)(H,286,345)(H,287,344)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H4,227,228,239)(H4,229,230,240)(H4,231,232,241)(H4,233,234,242)(H4,235,236,243)(H4,237,238,244)/t106-,107-,108-,109-,110-,111-,112-,113+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,165-,166-,167-,168-/m0/s1

Cas#: 133514-43-9        Compound CID:  16198321

Formula:  C₁₄₉H₂₃₄N₄₀O₄₇S        Molecular Weight: 3369.76

IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

SMILES: CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N

InChIKey: WSEVKKHALHSUMB-MVNVRWBSSA-N

InChI: InChI=1S/C149H234N40O47S/c1-14-78(10)120(185-139(227)98(62-81-29-16-15-17-30-81)177-136(224)97(61-76(6)7)175-129(217)88(35-24-53-158-149(156)157)172-144(232)119(77(8)9)184-122(210)79(11)164-126(214)90(41-46-114(199)200)168-131(219)91(42-47-115(201)202)169-132(220)92(43-48-116(203)204)170-134(222)94(50-58-237-13)171-130(218)89(40-45-109(153)194)167-127(215)86(33-20-22-51-150)166-140(228)103(72-192)182-137(225)95(59-74(2)3)174-123(211)84(152)64-118(207)208)145(233)173-93(44-49-117(205)206)133(221)178-99(63-82-66-159-85-32-19-18-31-83(82)85)138(226)176-96(60-75(4)5)135(223)165-87(34-21-23-52-151)128(216)179-100(65-110(154)195)124(212)161-67-111(196)160-69-113(198)186-54-25-36-105(186)142(230)183-104(73-193)141(229)181-102(71-191)125(213)162-68-112(197)163-80(12)146(234)188-56-27-38-107(188)148(236)189-57-28-39-108(189)147(235)187-55-26-37-106(187)143(231)180-101(70-190)121(155)209/h15-19,29-32,66,74-80,84,86-108,119-120,159,190-193H,14,20-28,33-65,67-73,150-152H2,1-13H3,(H2,153,194)(H2,154,195)(H2,155,209)(H,160,196)(H,161,212)(H,162,213)(H,163,197)(H,164,214)(H,165,223)(H,166,228)(H,167,215)(H,168,219)(H,169,220)(H,170,222)(H,171,218)(H,172,232)(H,173,233)(H,174,211)(H,175,217)(H,176,226)(H,177,224)(H,178,221)(H,179,216)(H,180,231)(H,181,229)(H,182,225)(H,183,230)(H,184,210)(H,185,227)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,156,157,158)/t78-,79-,80-,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-/m0/s1