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BioLiP

PDB CCD ID: NIE
Number of entries in BioLiP: 6
Chemical formula: C2 H5 N O2
InChI: InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
InChIKey: MCSAJNNLRCFZED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)CC
OpenEye OEToolkits 1.5.0CC[N+](=O)[O-]
Name:nitroethane
ChEMBL: CHEMBL15625
ZINC: ZINC000008637290
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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