Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TNF : Summary

Code

TNF

One-letter code

X

Molecule name

PICRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4,6-trinitrophenol
OpenEye OEToolkits 1.5.0 2,4,6-trinitrophenol

Formula

C6 H3 N3 O7

Formal charge

0

Molecular weight

229.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)[N+]([O-])=O
SMILES CACTVS 3.341 Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H

IUPAC InChI key

OXNIZHLAWKMVMX-UHFFFAOYSA-N
TNF

wwPDB Information

Atom count

19 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-27

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned