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BioLiP

PDB CCD ID: CF1
Number of entries in BioLiP: 1
Chemical formula: C15 H11 Cl F3 N O3
InChI: InChI=1S/C15H11ClF3NO3/c1-23-9-3-5-12(10(7-9)14(21)22)20-13-6-8(15(17,18)19)2-4-11(13)16/h2-7,20H,1H3,(H,21,22)
InChIKey: FYBDCWMCUHIQSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F
ACDLabs 10.04Clc2ccc(cc2Nc1ccc(OC)cc1C(=O)O)C(F)(F)F
CACTVS 3.341COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O
Name:2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid
ChEMBL: CHEMBL522174
ZINC: ZINC000000099601
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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