Chemical Components in the PDB

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DNT : Summary

Code

DNT

One-letter code

X

Molecule name

2-[1-METHYLHEXYL]-4,6-DINITROPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1S)-1-methylhexyl]-4,6-dinitrophenol
OpenEye OEToolkits 1.5.0 2-heptan-2-yl-4,6-dinitro-phenol

Formula

C13 H18 N2 O5

Formal charge

0

Molecular weight

282.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cc(cc(c1O)C(CCCCC)C)[N+]([O-])=O
SMILES CACTVS 3.341 CCCCC[CH](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 CCCCC[C@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]

IUPAC InChI

InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3

IUPAC InChI key

RROCMCBQTUYDSD-UHFFFAOYSA-N
DNT

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned