BioLiP

PDB

BioLiP

PDB CCD ID:

ZKW

Number of entries in BioLiP:

Chemical formula:

C12 H8 Cl2 N2 O4

InChI:

InChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)

InChIKey:

FIUGGBBCGGFVRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O
CACTVS 3.385	OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O
ACDLabs 12.01	O=C(O)c1cc(nn1Cc2c(Cl)cc(Cl)cc2)C(=O)O

Name:

1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

ChEMBL:

CHEMBL4561845

ZINC:

ZINC000004808502

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).