Chemical Components in the PDB

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DNF : Summary

Code

DNF

One-letter code

X

Molecule name

2,4-DINITROPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4-dinitrophenol
OpenEye OEToolkits 1.5.0 2,4-dinitrophenol

Formula

C6 H4 N2 O5

Formal charge

0

Molecular weight

184.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])c1cc(ccc1O)[N+]([O-])=O
SMILES CACTVS 3.341 Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

IUPAC InChI key

UFBJCMHMOXMLKC-UHFFFAOYSA-N
DNF

wwPDB Information

Atom count

17 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned