BioLiP

PDB

BioLiP

PDB CCD ID:

4AV

Number of entries in BioLiP:

Chemical formula:

C8 H9 Cl N2 O2

InChI:

InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3

InChIKey:

YRTNCUPHKWUHMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1CNC)[N+]([O-])=O
OpenEye OEToolkits 1.9.2	CNCc1cc(ccc1Cl)[N+](=O)[O-]
CACTVS 3.385	CNCc1cc(ccc1Cl)[N+]([O-])=O

Name:

1-(2-chloro-5-nitrophenyl)-N-methylmethanamine

ZINC:

ZINC000004218910

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).