BioLiP

PDB

BioLiP

PDB CCD ID:

A1BEM

Number of entries in BioLiP:

Chemical formula:

C13 H20 N4 O

InChI:

InChI=1S/C13H20N4O/c1-3-14-13(18)11-5-4-6-15-12(11)17-9-7-16(2)8-10-17/h4-6H,3,7-10H2,1-2H3,(H,14,18)

InChIKey:

KCRYVRIFQJRTDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN1CCN(CC1)c1ncccc1C(=O)NCC
CACTVS 3.385	CCNC(=O)c1cccnc1N2CCN(C)CC2
OpenEye OEToolkits 3.1.0.0	CCNC(=O)c1cccnc1N2CCN(CC2)C

Name:

N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;
~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine

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).