BioLiP

PDB

BioLiP

PDB CCD ID:

N8C

Number of entries in BioLiP:

Chemical formula:

C8 H17 N O2

InChI:

InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3

InChIKey:

KLGHUFNKRIWCDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)CCCCCCCC
CACTVS 3.341	CCCCCCCC[N+]([O-])=O
OpenEye OEToolkits 1.5.0	CCCCCCCC[N+](=O)[O-]

Name:

1-nitrooctane

ZINC:

ZINC000001666938

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).