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BioLiP

PDB CCD ID: RXP
Number of entries in BioLiP: 6
Chemical formula: C39 H43 N4 O6 P
InChI: InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1
InChIKey: YQEMFOGNUTYMTJ-JNBVYXHXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCC(CP(=O)(C(Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC[C@H](C[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N
CACTVS 3.341NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCc3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
ACDLabs 10.04O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)CC(C(=O)NC(C(=O)N)Cc4c3ccccc3nc4)CCCc5ccccc5
CACTVS 3.341NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@@H](Cc4ccccc4)NC(=O)OCc5ccccc5
Name:1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PHOSPHINIC ACID
DrugBank: DB04318
ZINC: ZINC000026576087
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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