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BioLiP

PDB CCD ID: Y3A
Number of entries in BioLiP: 5
Chemical formula: C22 H26 Cl N3 O5
InChI: InChI=1S/C22H26ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-19,27H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1
InChIKey: WLEADEPGUSFGIL-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
CACTVS 3.385O[CH](CCl)[CH](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
ACDLabs 12.01ClCC(O)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
Name:N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide;
Z-Gly-Gly-Phe-Chloromethyl ketone (bound form)
ZINC: ZINC000263621179
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).
  • 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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