SEQ2FUN

BioLiP

PDB CCD ID: N6C
Number of entries in BioLiP: 8
Chemical formula: C6 H13 N O2
InChI: InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKey: FEYJIFXFOHFGCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)CCCCCC
OpenEye OEToolkits 1.5.0CCCCCC[N+](=O)[O-]
CACTVS 3.341CCCCCC[N+]([O-])=O
Name:1-nitrohexane
ChEMBL: CHEMBL1234594
ZINC: ZINC000002031533
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).