SEQ2FUN

BioLiP

PDB CCD ID: YER
Number of entries in BioLiP: 3
Chemical formula: C11 H9 N3 O2
InChI: InChI=1S/C11H9N3O2/c15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11/h1-7H,(H,15,16)(H,12,13,14)
InChIKey: JCCQTGJTDPBYJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(Nc2ncccn2)c1
ACDLabs 12.01O=C(O)c1cc(ccc1)Nc1ncccn1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2ncccn2)C(=O)O
Name:3-[(pyrimidin-2-yl)amino]benzoic acid
ZINC: ZINC000013536172
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).