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BioLiP

PDB CCD ID: 0C6
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Cl F N4 O2
InChI: InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKey: BLFRZPJRKJLHGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl
Name:4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
ChEMBL: CHEMBL2170419
ZINC: ZINC000087613210
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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