BioLiP

PDB

BioLiP

PDB CCD ID:

KWW

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl2 N4 O

InChI:

InChI=1S/C19H18Cl2N4O/c20-16-7-6-14(10-17(16)21)18-15(12-25(24-18)9-8-22)19(26)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,22H2,(H,23,26)

InChIKey:

SGRJJBWZENVDRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCN
CACTVS 3.385	NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3

Name:

1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide

ChEMBL:

CHEMBL5086563

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).