BioLiP

PDB

BioLiP

PDB CCD ID:

XJL

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O2

InChI:

InChI=1S/C16H13N3O2/c17-13-5-1-11(2-6-13)15-9-10-18-19(15)14-7-3-12(4-8-14)16(20)21/h1-10H,17H2,(H,20,21)

InChIKey:

NFTLNKLBZONZAM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc(cc1)c2ccnn2c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccnn2c3ccc(cc3)C(=O)O)N

Name:

4-(5-(4-aminophenyl)-1H-pyrazol-1-yl)benzoic acid;
4-[5-(4-aminophenyl)pyrazol-1-yl]benzoic acid

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).