BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C17 H12 N2 O4

InChI:

InChI=1S/C17H12N2O4/c20-16(21)13-14(11-7-3-1-4-8-11)18-19(15(13)17(22)23)12-9-5-2-6-10-12/h1-10H,(H,20,21)(H,22,23)

InChIKey:

WERNQSNSNVDBBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3
ACDLabs 10.04	O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O

Name:

1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID

ZINC:

ZINC000000035802

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).