BioLiP

PDB

BioLiP

PDB CCD ID:

A1IX7

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl2 N2 O2

InChI:

InChI=1S/C21H22Cl2N2O2/c1-14-2-4-15(5-3-14)13-24-20(26)16-8-10-25(11-9-16)21(27)18-12-17(22)6-7-19(18)23/h2-7,12,16H,8-11,13H2,1H3,(H,24,26)

InChIKey:

HWTLZRSGBYUJIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(CNC(=O)C2CCN(CC2)C(=O)c3cc(Cl)ccc3Cl)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)CNC(=O)C2CCN(CC2)C(=O)c3cc(ccc3Cl)Cl

Name:

1-[2,5-bis(chloranyl)phenyl]carbonyl-~{N}-[(4-methylphenyl)methyl]piperidine-4-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).