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BioLiP Library

PDB CCD ID: PHV
Number of entries in BioLiP: 1
Chemical formula: C33 H40 N3 O8 P
InChI: InChI=1S/C33H40N3O8P/c1-43-22-12-20-28(45(40,41)42)34-31(37)27-19-11-21-36(27)32(38)30(35-33(39)44-23-24-13-5-2-6-14-24)29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-18,27-30H,11-12,19-23H2,1H3,(H,34,37)(H,35,39)(H2,40,41,42)/t27-,28-,30+/m0/s1
InChIKey: RQOYKJRZXWFGEE-TWLDFKIOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COCCCC(NC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(=O)(O)O
OpenEye OEToolkits 1.7.0COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(=O)(O)O
ACDLabs 12.01O=C(NC(CCCOC)P(=O)(O)O)C4N(C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)CCC4
CACTVS 3.370COCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)=O
CACTVS 3.370COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)=O
Name:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
ZINC: ZINC000098209300
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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