Nh2-cys(x1)-gly-glu-ser-cys(x2)-ala-met-ile-ser-phe-cys(x3)-phe-thr-glu-val-ile-gly-cys(x1)-ser-cys(x2)-lys-asn-lys-val-cys(x3)-tyr-leu-asn-ser-ile-ser-cooh

Structural Information

Molecular Formula

C₁₄₀H₂₁₇N₃₅O₄₅S₇

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N3)CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC4=CC=CC=C4)[C@@H](C)O)CCC(=O)O)C(C)C)[C@@H](C)CC)N)CCC(=O)O)CO)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)O)CC6=CC=CC=C6)CO

InChI

InChI=1S/C140H217N35O45S7/c1-16-69(10)108-134(213)147-54-103(186)150-95-61-223-222-60-78(143)113(192)146-53-102(185)149-81(39-41-104(187)188)115(194)161-90(55-176)126(205)167-96-62-224-225-63-97(168-127(206)91(56-177)163-130(95)209)131(210)153-79(33-25-27-44-141)114(193)159-88(51-100(144)183)122(201)152-80(34-26-28-45-142)116(195)170-106(67(6)7)135(214)169-99(133(212)157-86(50-76-35-37-77(182)38-36-76)120(199)155-84(47-66(4)5)119(198)160-89(52-101(145)184)123(202)162-93(58-179)128(207)173-110(71(12)18-3)138(217)165-94(59-180)140(219)220)65-227-226-64-98(132(211)158-87(49-75-31-23-20-24-32-75)124(203)175-111(73(14)181)139(218)154-82(40-42-105(189)190)117(196)171-107(68(8)9)136(215)174-108)166-121(200)85(48-74-29-21-19-22-30-74)156-125(204)92(57-178)164-137(216)109(70(11)17-2)172-118(197)83(43-46-221-15)151-112(191)72(13)148-129(96)208/h19-24,29-32,35-38,66-73,78-99,106-111,176-182H,16-18,25-28,33-34,39-65,141-143H2,1-15H3,(H2,144,183)(H2,145,184)(H,146,192)(H,147,213)(H,148,208)(H,149,185)(H,150,186)(H,151,191)(H,152,201)(H,153,210)(H,154,218)(H,155,199)(H,156,204)(H,157,212)(H,158,211)(H,159,193)(H,160,198)(H,161,194)(H,162,202)(H,163,209)(H,164,216)(H,165,217)(H,166,200)(H,167,205)(H,168,206)(H,169,214)(H,170,195)(H,171,196)(H,172,197)(H,173,207)(H,174,215)(H,175,203)(H,187,188)(H,189,190)(H,219,220)/t69-,70-,71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-,111-/m0/s1

InChIKey

UDJYQKIGWINZAB-SHYJUNGWSA-N

Compound name

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,13R,18R,24S,27S,30S,33S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,72S,75S,78S,83S)-13-amino-50,56-bis(4-aminobutyl)-53-(2-amino-2-oxoethyl)-36,78-dibenzyl-24,72-bis[(2S)-butan-2-yl]-7,30-bis(2-carboxyethyl)-33-[(1R)-1-hydroxyethyl]-4,75,83-tris(hydroxymethyl)-66-methyl-69-(2-methylsulfanylethyl)-3,6,9,12,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85-tetracosaoxo-27,47-di(propan-2-yl)-15,16,41,42,61,62-hexathia-2,5,8,11,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,80,81,84-tetracosazatricyclo[37.24.17.518,59]pentaoctacontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

Related CIDs

• CID 16133670