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BioLiP

PDB CCD ID: NIS
Number of entries in BioLiP: 1
Chemical formula: C3 H7 N O2
InChI: InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
InChIKey: FGLBSLMDCBOPQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)C(C)C
CACTVS 3.341CC(C)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC(C)[N+](=O)[O-]
Name:2-NITROPROPANE
ChEMBL: CHEMBL261886
ZINC: ZINC000005167659
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).
  • 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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