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BioLiP Library

PDB CCD ID: 90I
Number of entries in BioLiP: 2
Chemical formula: C29 H36 N4 O6
InChI: InChI=1S/C29H36N4O6/c34-25(28(37)31-15-13-20-8-3-1-4-9-20)23(18-22-14-16-30-26(22)35)32-27(36)24-12-7-17-33(24)29(38)39-19-21-10-5-2-6-11-21/h1-6,8-11,22-25,34H,7,12-19H2,(H,30,35)(H,31,37)(H,32,36)/t22-,23-,24-,25+/m0/s1
InChIKey: AJCTZJFZKXWMHB-OJJQZRKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCNC(=O)C(C(CC2CCNC2=O)NC(=O)C3CCCN3C(=O)OCc4ccccc4)O
CACTVS 3.385O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccccc4
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCNC(=O)[C@@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4)O
CACTVS 3.385O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccccc4
Name:benzyl (S)-2-(((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1-carboxylate;
(phenylmethyl) (2S)-2-[[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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