BioLiP

PDB

BioLiP

PDB CCD ID:

WM8

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl N O2

InChI:

InChI=1S/C13H18ClNO2/c1-8(2)15-12(16)7-17-11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3,(H,15,16)

InChIKey:

TXTLOPLGMCQMHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1Cl)C)OCC(=O)NC(C)C
CACTVS 3.385	CC(C)NC(=O)COc1cc(C)c(Cl)c(C)c1

Name:

2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{N}-propan-2-yl-ethanamide

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).