BioLiP

PDB

BioLiP

PDB CCD ID:

N1Y

Number of entries in BioLiP:

Chemical formula:

C10 H11 Cl N4 O2

InChI:

InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+

InChIKey:

ALNDHUQPXHHNON-JXMROGBWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)C=C1NCCN1Cc2ccc(Cl)nc2
ACDLabs 12.01	[O-][N+](=O)/C=C1\NCCN1Cc2cnc(Cl)cc2
CACTVS 3.385	[O-][N+](=O)\C=C\1NCCN\1Cc2ccc(Cl)nc2
OpenEye OEToolkits 1.7.6	c1cc(ncc1CN\2CCN/C2=C\[N+](=O)[O-])Cl
OpenEye OEToolkits 1.7.6	c1cc(ncc1CN2CCNC2=C[N+](=O)[O-])Cl

Name:

2-chloro-5-{[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl}pyridine

ChEMBL:

CHEMBL1391421

ZINC:

ZINC000012733297

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).