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BioLiP

PDB CCD ID: TNG
Number of entries in BioLiP: 1
Chemical formula: C3 H5 N3 O9
InChI: InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
InChIKey: SNIOPGDIGTZGOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
OpenEye OEToolkits 1.7.6C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])OC(CO[N+]([O-])=O)CO[N+](=O)[O-]
Name:propane-1,2,3-triyl trinitrate;
nitroglycerin
ChEMBL: CHEMBL730
DrugBank: DB00727
ZINC: ZINC000008214625
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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