BioLiP

PDB

BioLiP

PDB CCD ID:

TNG

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
OpenEye OEToolkits 1.7.6	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
ACDLabs 12.01	O=[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, 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).