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- ChemComp-23A: 2,3-DIHYDROXYBENZALDEHYDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 23A
NameName: 2,3-dihydroxybenzaldehyde

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Chemical information

Composition
Formula: C7H6O3 / Number of atoms: 16 / Formula weight: 138.121 / Formal charge: 0
Others

2dvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 23A / Model coordinates PDB-ID: 2DVX
History
Create componentAug 4, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / 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 10.04O=Cc1cccc(O)c1O
CACTVS 3.341Oc1cccc(C=O)c1O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C=O

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SMILES CANONICAL

CACTVS 3.341Oc1cccc(C=O)c1O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C=O

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InChI

InChI 1.03InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H

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InChIKey

InChI 1.03IXWOUPGDGMCKGT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,3-dihydroxybenzaldehyde
OpenEye OEToolkits 1.5.02,3-dihydroxybenzaldehyde

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PDB entries

Showing all 1 items

PDB-2dvx:
Crystal Structure of 2,6-Dihydroxybenzoate Decarboxylase Complexed with inhibitor 2,3-dihydroxybenzaldehyde

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