S-peptide

Structural Information

Molecular Formula

C₁₁₇H₁₇₀N₂₆O₄₇S₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C117H170N26O47S3/c1-9-57(5)93(112(176)133-77(49-88(122)153)102(166)128-74(47-62-22-30-66(31-23-62)189-192(183,184)185)100(164)130-76(46-61-20-28-65(150)29-21-61)104(168)141-95(59(7)148)114(178)136-81(53-145)107(171)125-71(36-39-89(154)155)115(179)142-42-13-16-84(142)109(173)134-80(52-144)106(170)124-69(34-37-86(120)151)97(161)126-72(117(181)182)15-11-12-41-118)139-105(169)79(51-91(158)159)131-101(165)75(48-63-24-32-67(33-25-63)190-193(186,187)188)132-113(177)94(58(6)10-2)140-110(174)85-17-14-43-143(85)116(180)83(55-147)137-108(172)82(54-146)135-111(175)92(56(3)4)138-98(162)70(35-38-87(121)152)123-99(163)73(45-60-18-26-64(149)27-19-60)129-103(167)78(50-90(156)157)127-96(160)68(119)40-44-191-8/h18-33,56-59,68-85,92-95,144-150H,9-17,34-55,118-119H2,1-8H3,(H2,120,151)(H2,121,152)(H2,122,153)(H,123,163)(H,124,170)(H,125,171)(H,126,161)(H,127,160)(H,128,166)(H,129,167)(H,130,164)(H,131,165)(H,132,177)(H,133,176)(H,134,173)(H,135,175)(H,136,178)(H,137,172)(H,138,162)(H,139,169)(H,140,174)(H,141,168)(H,154,155)(H,156,157)(H,158,159)(H,181,182)(H,183,184,185)(H,186,187,188)/t57-,58-,59+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,92-,93-,94-,95-/m0/s1

InChIKey

QSHGUCSTWRSQAF-FJSLEGQWSA-N

Compound name

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

Related CIDs

• CID 16197277