BioLiP

PDB

BioLiP

PDB CCD ID:

KXH

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl2 N3 O2

InChI:

InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3

InChIKey:

XOCDXRVHDVXMSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN
CACTVS 3.385	CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2

Name:

ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate

ChEMBL:

CHEMBL5090029

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).