BioLiP

PDB

BioLiP

PDB CCD ID:

W4L

Number of entries in BioLiP:

Chemical formula:

C12 H18 Cl N3 O

InChI:

InChI=1S/C12H18ClN3O/c1-3-14-12(17)9-16(4-2)8-10-5-6-11(13)15-7-10/h5-7H,3-4,8-9H2,1-2H3,(H,14,17)

InChIKey:

CNDPRGRRGUUQLK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=O)CN(CC)Cc1ccc(nc1)Cl
CACTVS 3.385	CCNC(=O)CN(CC)Cc1ccc(Cl)nc1
ACDLabs 12.01	Clc1ccc(CN(CC)CC(=O)NCC)cn1

Name:

N~2~-[(6-chloropyridin-3-yl)methyl]-N,N~2~-diethylglycinamide

ZINC:

ZINC000042369005

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).