BioLiP

PDB

BioLiP

PDB CCD ID:

RME

Number of entries in BioLiP:

Chemical formula:

C17 H22 N6 O3

InChI:

InChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21)

InChIKey:

OAEWOLLUOVFYIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-]
CACTVS 3.385	Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1

Name:

N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine;
~{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).