BioLiP

PDB

BioLiP

PDB CCD ID:

NP7

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N4 O3

InChI:

InChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(23(25)26)12-16(17)20-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,20,24)

InChIKey:

WOGZFCMBPXJNFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccccc1C(=O)Nc3c(N2CCN(C)CC2)ccc([N+]([O-])=O)c3
OpenEye OEToolkits 1.7.2	CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+](=O)[O-]
CACTVS 3.370	CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+]([O-])=O

Name:

2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

ChEMBL:

CHEMBL1609857

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).