BioLiP

PDB

BioLiP

PDB CCD ID:

A1LW0

Number of entries in BioLiP:

Chemical formula:

C7 H14 N4 O3

InChI:

InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/t6-/m0/s1

InChIKey:

YKBZOVFACRVRJN-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN\C(NC[C@@H]1CCOC1)=N/[N+]([O-])=O
OpenEye OEToolkits 2.0.7	CNC(=N[N+](=O)[O-])NCC1CCOC1
OpenEye OEToolkits 2.0.7	CN/C(=N\[N+](=O)[O-])/NC[C@@H]1CCOC1
CACTVS 3.385	CNC(NC[CH]1CCOC1)=N[N+]([O-])=O

Name:

2-methyl-1-nitro-3-[(tetrahydro-3-furanyl) methyl] guanidine;
dinotefuran

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).