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- ChemComp-1DF: 4-hydroxy-3-methoxy-5-nitrobenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DF
NameName: 4-hydroxy-3-methoxy-5-nitrobenzoic acid

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Chemical information

Composition
Formula: C8H7NO6 / Number of atoms: 22 / Formula weight: 213.144 / Formal charge: 0
Others

4l5p
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L5P
History
Create componentDec 11, 2012
Initial releaseJan 11, 2013
Other modificationJul 9, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03AEDVAGWYAKIOIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-3-methoxy-5-nitrobenzoic acid
OpenEye OEToolkits 1.7.63-methoxy-5-nitro-4-oxidanyl-benzoic acid

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PDB entries

Showing all 4 items

PDB-4ng3:
Crystal structure of 5-carboxyvanillate decarboxylase from Sphingomonas paucimobilis complexed with 4-Hydroxy-3-methoxy-5-nitrobenzoic acid

PDB-4qrn:
HIGH-RESOLUTION CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE (TARGET EFI-505250) FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 COMPLEXED WITH MANGANESE AND 4-HYDROXY-3-METHOXY-5-NITROBENZOIC ACID

PDB-4qs5:
CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 (TARGET EFI-505250) WITH BOUND MANGANESE AND 3-methoxy-4-hydroxy-5-nitrobenzoic acid, THE D314N MUTANT

PDB-4qs6:
CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 (TARGET EFI-505250) WITH BOUND 4-HYDROXY-3-METHOXY-5-NITROBENZOIC ACID, NO METAL, THE D314N MUTANT

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