BioLiP

PDB

BioLiP

PDB CCD ID:

X8C

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl4 N5 O3

InChI:

InChI=1S/C23H19Cl4N5O3/c24-13-3-1-4-14(25)18(13)21(33)30-17-11-32(23(35)19-15(26)5-2-6-16(19)27)31-20(17)22(34)29-12-7-9-28-10-8-12/h1-6,11-12,28H,7-10H2,(H,29,34)(H,30,33)

InChIKey:

NFMDNCVFXJZSGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3CCNCC3)C(=O)c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)Nc2cn(nc2C(=O)NC3CCNCC3)C(=O)c4c(cccc4Cl)Cl)Cl

Name:

1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]-N-piperidin-4-yl-pyrazole-3-carboxamide;
4-(2,6-dichlorobenzamido)-1-(2,6-dichlorobenzoyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

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).