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BioLiP Library

PDB CCD ID: PHW
Number of entries in BioLiP: 1
Chemical formula: C45 H48 N3 O9 P
InChI: InChI=1S/C45H48N3O9P/c1-54-32-18-30-40(58(52,53,56-37-25-13-5-14-26-37)57-38-27-15-6-16-28-38)46-43(49)39-29-17-31-48(39)44(50)42(47-45(51)55-33-34-19-7-2-8-20-34)41(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h2-16,18-28,32,39-42,52-53H,17,29-31,33H2,1H3,(H,46,49)(H,47,51)/b32-18+/t39-,40-,42+/m0/s1
InChIKey: RYHYSOICLVLDDN-JBHUJMBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC=CC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)(Oc5ccccc5)Oc6ccccc6
CACTVS 3.385CO\C=C\C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)(Oc5ccccc5)Oc6ccccc6
ACDLabs 12.01O=C(NC(C\\C=C\\OC)P(Oc1ccccc1)(Oc2ccccc2)(O)O)C6N(C(=O)C(NC(=O)OCc3ccccc3)C(c4ccccc4)c5ccccc5)CCC6
OpenEye OEToolkits 1.7.5COC=CCC(NC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(O)(O)(Oc5ccccc5)Oc6ccccc6
OpenEye OEToolkits 1.7.5CO/C=C/C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(O)(O)(Oc5ccccc5)Oc6ccccc6
Name:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide
ZINC: ZINC000098209301
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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