SEQ2FUN

BioLiP

PDB CCD ID: 0C0
Number of entries in BioLiP: 1
Chemical formula: C23 H18 N4 O2
InChI: InChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)
InChIKey: RSUKUXYTJJCQKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2)cc1
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc4ccccc4c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccccc2Nc3ccnc(n3)Nc4ccc(cc4)C(=O)O
Name:4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid
ChEMBL: CHEMBL2170586
ZINC: ZINC000087613221
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).