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BioLiP

PDB CCD ID: 825
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(c2ccccc2)C(=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(Cc2ccc(c(c2)Br)C(F)(F)P(=O)(O)O)C(=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](Cc2ccc(c(c2)Br)C(F)(F)P(=O)(O)O)C(=O)c3ccccc3
CACTVS 3.341O[P](O)(=O)C(F)(F)c1ccc(C[CH](C(=O)c2ccccc2)c3ccccc3)cc1Br
CACTVS 3.341O[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, 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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