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- ChemComp-N0D: 2,4-dimethylphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: N0D
NameName: 2,4-dimethylphenol

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Chemical information

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

6onr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ONR
History
Create componentApr 26, 2019
Initial releaseSep 25, 2019
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / 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 12.01Cc1cc(C)ccc1O
CACTVS 3.385Cc1ccc(O)c(C)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(O)c(C)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)O

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InChI

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

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InChIKey

InChI 1.03KUFFULVDNCHOFZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dimethylphenol
OpenEye OEToolkits 2.0.72,4-dimethylphenol

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PDB entries

Showing all 1 items

PDB-6onr:
Dehaloperoxidase B in complex with substrate 4-methyl-cresol

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