Obinepitide

Structural Information

Molecular Formula

C₁₈₅H₂₈₈N₅₄O₅₅S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](C)N

InChI

InChI=1S/C185H288N54O55S2/c1-20-91(10)144(176(289)230-125(83-137(191)250)166(279)218-116(64-74-296-19)161(274)224-121(77-89(6)7)169(282)234-145(97(16)240)177(290)220-110(32-24-68-204-185(199)200)154(267)215-112(54-59-134(188)247)157(270)213-108(30-22-66-202-183(195)196)155(268)222-118(147(192)260)78-99-37-45-103(242)46-38-99)233-170(283)123(80-101-41-49-105(244)50-42-101)227-156(269)109(31-23-67-203-184(197)198)212-153(266)107(29-21-65-201-182(193)194)214-164(277)119(75-87(2)3)225-168(281)127(85-142(258)259)223-150(263)94(13)206-148(261)93(12)208-162(275)122(79-100-39-47-104(243)48-40-100)226-160(273)111(53-58-133(187)246)211-149(262)95(14)207-152(265)115(63-73-295-18)217-158(271)113(55-60-135(189)248)216-159(272)114(56-61-139(252)253)219-172(285)131-35-28-72-239(131)181(294)146(98(17)241)235-151(264)96(15)209-163(276)124(82-136(190)249)228-167(280)126(84-141(256)257)210-138(251)86-205-171(284)129-33-25-70-237(129)180(293)128(81-102-43-51-106(245)52-44-102)231-175(288)143(90(8)9)232-174(287)132-36-27-71-238(132)179(292)117(57-62-140(254)255)221-165(278)120(76-88(4)5)229-173(286)130-34-26-69-236(130)178(291)92(11)186/h37-52,87-98,107-132,143-146,240-245H,20-36,53-86,186H2,1-19H3,(H2,187,246)(H2,188,247)(H2,189,248)(H2,190,249)(H2,191,250)(H2,192,260)(H,205,284)(H,206,261)(H,207,265)(H,208,275)(H,209,276)(H,210,251)(H,211,262)(H,212,266)(H,213,270)(H,214,277)(H,215,267)(H,216,272)(H,217,271)(H,218,279)(H,219,285)(H,220,290)(H,221,278)(H,222,268)(H,223,263)(H,224,274)(H,225,281)(H,226,273)(H,227,269)(H,228,280)(H,229,286)(H,230,289)(H,231,288)(H,232,287)(H,233,283)(H,234,282)(H,235,264)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)(H4,199,200,204)/t91-,92-,93-,94-,95-,96-,97+,98+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-/m0/s1

InChIKey

LDUARVOCMXITCM-ILMFCTMOSA-N

Compound name

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 42629124