BioLiP

PDB

BioLiP

PDB CCD ID:

IM4

Number of entries in BioLiP:

Chemical formula:

C9 H10 Cl N5 O2

InChI:

InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

InChIKey:

YWTYJOPNNQFBPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	[O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2
OpenEye OEToolkits 1.5.0	c1cc(ncc1CN2CCNC2=N[N+](=O)[O-])Cl
OpenEye OEToolkits 1.5.0	c1cc(ncc1CN\2CCN/C2=N\[N+](=O)[O-])Cl
ACDLabs 10.04	[O-][N+](=O)/N=C1\NCCN1Cc2cnc(Cl)cc2
CACTVS 3.341	[O-][N+](=O)\N=C\1NCCN\1Cc2ccc(Cl)nc2

Name:

(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine;
imidacloprid

ChEMBL:

CHEMBL406819

DrugBank:

DB11421

ZINC:

ZINC000004474604

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).