BioLiP

PDB

BioLiP

PDB CCD ID:

M81

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl N2 O4

InChI:

InChI=1S/C12H9ClN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)

InChIKey:

DUFXLIZIBVXLGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl
ACDLabs 12.01	O=C(O)c1cc(nn1Cc2c(Cl)cccc2)C(=O)O
CACTVS 3.385	OC(=O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O

Name:

1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

ZINC:

ZINC000004856082

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).