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- ChemComp-ERH: 3,4-DIMETHYLPHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: ERH
NameName: 3,4-dimethylphenol

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Chemical information

Composition
Formula: C8H10O / Number of atoms: 19 / Formula weight: 122.164 / Formal charge: 0
Others

5fry

Type: non-polymer / Three letter code: ERH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FRY
History
Create componentDec 23, 2015
Initial releaseMay 18, 2016
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

CACTVS 3.385Cc1cc(C)cc(O)c1
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)cc(O)c1
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1)O)C

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InChI

InChI 1.03InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3

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InChIKey

InChI 1.03TUAMRELNJMMDMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63,5-dimethylphenol

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PDB entries

Showing all 1 items

PDB-5fry:
crystal structure of the phenol-responsive sensory domain of the transcription activator PoxR with 3,5-dimethylphenol

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