BioLiP

PDB

BioLiP

PDB CCD ID:

825

Number of entries in BioLiP:

Chemical formula:

C22 H18 Br F2 O4 P

InChI:

InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1

InChIKey:

WDTMVBQZDFMOIK-GOSISDBHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(c2ccccc2)C(=O)c3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(Cc2ccc(c(c2)Br)C(F)(F)P(=O)(O)O)C(=O)c3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@@H](Cc2ccc(c(c2)Br)C(F)(F)P(=O)(O)O)C(=O)c3ccccc3
CACTVS 3.341	O[P](O)(=O)C(F)(F)c1ccc(C[CH](C(=O)c2ccccc2)c3ccccc3)cc1Br
CACTVS 3.341	O[P](O)(=O)C(F)(F)c1ccc(C[C@@H](C(=O)c2ccccc2)c3ccccc3)cc1Br

Name:

[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid

DrugBank:

DB07263

ZINC:

ZINC000024980465

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).