SEQ2FUN

BioLiP

PDB CCD ID: 0BX
Number of entries in BioLiP: 2
Chemical formula: C17 H14 N4 O2
InChI: InChI=1S/C17H14N4O2/c22-16(23)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-1-3-5-13/h1-11H,(H,22,23)(H2,18,19,20,21)
InChIKey: BUKMSYYNNHEANR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3
Name:4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid
ChEMBL: CHEMBL2170597
ZINC: ZINC000087613207
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).