SEQ2FUN

BioLiP

PDB CCD ID: 0C5
Number of entries in BioLiP: 2
Chemical formula: C18 H13 N5 O2
InChI: InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)
InChIKey: MEKVNSMGVQRYJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3C#N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
Name:4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
ChEMBL: CHEMBL2170440
ZINC: ZINC000089465252
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).