[(cys(bzl)84,glu(obzl)85)]cd4 (81-92)

Structural Information

Molecular Formula

C₇₆H₁₀₈N₁₄O₂₆S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C76H108N14O26S/c1-6-41(4)64(90-71(109)53(87-73(111)62(79)42(5)91)35-43-20-22-46(92)23-21-43)75(113)88-55(39-117-38-45-17-11-8-12-18-45)72(110)83-51(28-33-61(102)116-37-44-15-9-7-10-16-44)69(107)89-63(40(2)3)74(112)84-50(26-31-58(96)97)68(106)86-54(36-60(100)101)70(108)82-48(24-29-56(78)93)66(104)80-47(19-13-14-34-77)65(103)81-49(25-30-57(94)95)67(105)85-52(76(114)115)27-32-59(98)99/h7-12,15-18,20-23,40-42,47-55,62-64,91-92H,6,13-14,19,24-39,77,79H2,1-5H3,(H2,78,93)(H,80,104)(H,81,103)(H,82,108)(H,83,110)(H,84,112)(H,85,105)(H,86,106)(H,87,111)(H,88,113)(H,89,107)(H,90,109)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t41-,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,62-,63-,64-/m0/s1

InChIKey

XGNNAUIPMWXVKP-MVPQINCLSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-benzylsulfanylpropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Related CIDs

• CID 16130331