BioLiP

PDB

BioLiP

PDB CCD ID:

A1AR7

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl3 N2 O

InChI:

InChI=1S/C17H17Cl3N2O/c1-17(2,3)11-4-6-13(7-5-11)22(16(23)15(19)20)14-8-12(18)9-21-10-14/h4-10,15H,1-3H3

InChIKey:

WRQUFRBJKCOZLU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)Cl
ACDLabs 12.01	Clc1cc(cnc1)N(C(=O)C(Cl)Cl)c1ccc(cc1)C(C)(C)C
CACTVS 3.385	CC(C)(C)c1ccc(cc1)N(c2cncc(Cl)c2)C(=O)C(Cl)Cl

Name:

N-(4-tert-butylphenyl)-2,2-dichloro-N-(5-chloropyridin-3-yl)acetamide

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).