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BioLiP

PDB CCD ID: 0C3
Number of entries in BioLiP: 1
Chemical formula: C18 H13 F3 N4 O2
InChI: InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
InChIKey: QFNWNXOHCUAEBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
ACDLabs 12.01FC(F)(F)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
Name:4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
ChEMBL: CHEMBL2170434
ZINC: ZINC000087723782
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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