Schembl29800212

Structural Information

Molecular Formula

C₆₇H₁₀₃N₁₇O₁₉S

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC3=CN=CN3)N)O

InChI

InChI=1S/C67H103N17O19S/c1-36(2)29-49(80-64(99)51(31-40-17-19-42(87)20-18-40)82-66(101)55(38(4)86)84-57(92)43(70)32-41-33-72-35-73-41)62(97)77-46(21-23-53(71)88)58(93)74-37(3)56(91)83-52(34-85)65(100)78-47(22-24-54(89)90)61(96)75-45(16-10-12-27-69)60(95)81-50(30-39-13-7-6-8-14-39)63(98)76-44(15-9-11-26-68)59(94)79-48(67(102)103)25-28-104-5/h6-8,13-14,17-20,33,35-38,43-52,55,85-87H,9-12,15-16,21-32,34,68-70H2,1-5H3,(H2,71,88)(H,72,73)(H,74,93)(H,75,96)(H,76,98)(H,77,97)(H,78,100)(H,79,94)(H,80,99)(H,81,95)(H,82,101)(H,83,91)(H,84,92)(H,89,90)(H,102,103)/t37-,38+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1

InChIKey

OTZZFJDWCSNINJ-NQUPQROZSA-N

Compound name

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 5482041