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- ChemComp-1WB: 5-methoxybenzene-1,3-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WB
NameName: 5-methoxybenzene-1,3-dicarboxylic acid

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Chemical information

Composition
Formula: C9H8O5 / Number of atoms: 22 / Formula weight: 196.157 / Formal charge: 0
Others

4l86
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L86
History
Create componentJun 28, 2013
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C(O)c1cc(OC)cc(C(=O)O)c1
CACTVS 3.385COc1cc(cc(c1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(c1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

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InChIKey

InChI 1.03POSMIIJADZKUPL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methoxybenzene-1,3-dicarboxylic acid
OpenEye OEToolkits 1.7.65-methoxybenzene-1,3-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-4ni8:
Crystal structure of 5-carboxyvanillate decarboxylase LigW from Sphingomonas paucimobilis complexed with Mn and 5-methoxyisophtalic acid

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