Chemical Components in the PDB

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TNG : Summary

Code

TNG

One-letter code

X

Molecule name

propane-1,2,3-triyl trinitrate

Synonyms

nitroglycerin

Systematic names

ProgramVersionName
ACDLabs 12.01 propane-1,2,3-triyl trinitrate
OpenEye OEToolkits 1.7.6 1,3-dinitrooxypropan-2-yl nitrate

Formula

C3 H5 N3 O9

Formal charge

0

Molecular weight

227.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])OC(CO[N+]([O-])=O)CO[N+](=O)[O-]
SMILES CACTVS 3.370 [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]

IUPAC InChI

InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

IUPAC InChI key

SNIOPGDIGTZGOP-UHFFFAOYSA-N
TNG

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned