Chemical Components in the PDB

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DNC : Summary

Code

DNC

One-letter code

X

Molecule name

3,5-DINITROCATECHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 3,5-dinitrobenzene-1,2-diol
OpenEye OEToolkits 1.5.0 3,5-dinitrobenzene-1,2-diol

Formula

C6 H4 N2 O6

Formal charge

0

Molecular weight

200.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O
SMILES CACTVS 3.341 Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H

IUPAC InChI key

VDCDWNDTNSWDFJ-UHFFFAOYSA-N
DNC

wwPDB Information

Atom count

18 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned