Cdr3.lin(85-91)

Structural Information

Molecular Formula

C₅₉H₈₅N₁₃O₂₂S₂

SMILES

CC(C)[C@@H](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](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CC=CC=C2)N

InChI

InChI=1S/C59H85N13O22S2/c1-29(2)48(72-54(88)38(18-22-46(79)80)66-56(90)41(27-95)70-49(83)33(61)24-30-8-4-3-5-9-30)58(92)67-37(17-21-45(77)78)52(86)68-39(26-47(81)82)55(89)65-35(15-19-43(62)74)51(85)63-34(10-6-7-23-60)50(84)64-36(16-20-44(75)76)53(87)71-42(28-96)57(91)69-40(59(93)94)25-31-11-13-32(73)14-12-31/h3-5,8-9,11-14,29,33-42,48,73,95-96H,6-7,10,15-28,60-61H2,1-2H3,(H2,62,74)(H,63,85)(H,64,84)(H,65,89)(H,66,90)(H,67,92)(H,68,86)(H,69,91)(H,70,83)(H,71,87)(H,72,88)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,93,94)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,48-/m0/s1

InChIKey

WKZIMCZXVKZYNE-TZZBPUMYSA-N

Compound name

(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16133972