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BioLiP

PDB CCD ID: 822
Number of entries in BioLiP: 1
Chemical formula: C31 H34 F2 N3 O6 P
InChI: InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1
InChIKey: LVZDQVATAQEMCX-NSOVKSMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
CACTVS 3.341CC(=O)N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
ACDLabs 10.04FC(F)(c1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4)P(=O)(O)O
Name:N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE;
RU82209
ChEMBL: CHEMBL1160756
DrugBank: DB03591
ZINC: ZINC000003964430
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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