BioLiP

PDB

BioLiP

PDB CCD ID:

014

Number of entries in BioLiP:

Chemical formula:

C11 H6 Cl F N4 O2

InChI:

InChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19)

InChIKey:

VOINEICHGDKMIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
OpenEye OEToolkits 1.7.0	c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
CACTVS 3.370	OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2

Name:

1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid

ChEMBL:

CHEMBL1229508

ZINC:

ZINC000058617276

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).