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BioLiP

PDB CCD ID: 21O
Number of entries in BioLiP: 1
Chemical formula: C19 H15 F3 O5
InChI: InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKey: MLJPLHGJBUWCBA-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)C([CH](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
ACDLabs 12.01FC(F)(F)c2ccc(C(=O)CC(c1ccccc1)C(C(=O)O)C(=O)O)cc2
CACTVS 3.385OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O
Name:{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
ChEMBL: CHEMBL2177665
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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