BioLiP

PDB

BioLiP

PDB CCD ID:

W4R

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl2 N O3

InChI:

InChI=1S/C12H13Cl2NO3/c1-15(7-12(17)18-2)11(16)6-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3

InChIKey:

LGBOFWZQOIRSJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC(=O)OC)C(=O)Cc1c(cccc1Cl)Cl
ACDLabs 12.01	Clc1cccc(Cl)c1CC(=O)N(C)CC(=O)OC
CACTVS 3.385	COC(=O)CN(C)C(=O)Cc1c(Cl)cccc1Cl

Name:

methyl N-[(2,6-dichlorophenyl)acetyl]-N-methylglycinate

ZINC:

ZINC000035162936

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).