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BioLiP Library

PDB CCD ID: N8C
Number of entries in BioLiP: 4
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:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)CCCCCCCC
CACTVS 3.341CCCCCCCC[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCCCCCCC[N+](=O)[O-]
Name:1-nitrooctane
ZINC: ZINC000001666938
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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