Chemical Components in the PDB

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1DF : Summary

Code

1DF

One-letter code

X

Molecule name

4-hydroxy-3-methoxy-5-nitrobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-3-methoxy-5-nitrobenzoic acid
OpenEye OEToolkits 1.7.6 3-methoxy-5-nitro-4-oxidanyl-benzoic acid

Formula

C8 H7 N O6

Formal charge

0

Molecular weight

213.144 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O
SMILES CACTVS 3.385 COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O
Canonical SMILES CACTVS 3.385 COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O

IUPAC InChI

InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)

IUPAC InChI key

AEDVAGWYAKIOIM-UHFFFAOYSA-N
1DF

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-11

Last modified at

2013-07-09

Status

Released

Obsoleted

Not Assigned