SEQ2FUN

BioLiP

PDB CCD ID: 0BY
Number of entries in BioLiP: 3
Chemical formula: C17 H13 Cl N4 O2
InChI: InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKey: BAZFHAGOCKJYHX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Cl
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Cl
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Name:4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
ChEMBL: CHEMBL2170601
ZINC: ZINC000087613209
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).