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- ChemComp-MBD: 3-METHYLCATECHOL -

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Basic information

EntryDatabase: PDB chemical components / ID: MBD
NameName: 3-methylcatechol / Synonyms: 3-METHYL-BENZENE-1,2-DIOL

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Chemical information

Composition
Formula: C7H8O2 / Number of atoms: 17 / Formula weight: 124.137 / Formal charge: 0
Others

1knf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MBD / Model coordinates PDB-ID: 1KNF
History
Create componentDec 19, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Oc1c(cccc1O)C
CACTVS 3.341Cc1cccc(O)c1O
OpenEye OEToolkits 1.5.0Cc1cccc(c1O)O

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(O)c1O
OpenEye OEToolkits 1.5.0Cc1cccc(c1O)O

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InChI

InChI 1.03InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

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InChIKey

InChI 1.03PGSWEKYNAOWQDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-methylbenzene-1,2-diol
OpenEye OEToolkits 1.5.03-methylbenzene-1,2-diol

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PDB entries

Showing all 3 items

PDB-1knf:
Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 3-methyl Catechol under Anaerobic Condition

PDB-2wl9:
Crystal structure of catechol 2,3-dioxygenase

PDB-3hjq:
Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 3-methylcatechol

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