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- ChemComp-4DX: (1S,2S)-2-methylcyclohexanol -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 4DX
NameName: (1S,2S)-2-methylcyclohexanol / Synonyms: trans-2-methylcyclohexanol

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Chemical information

Composition
Formula: C7H14O / Number of atoms: 22 / Formula weight: 114.185 / Formal charge: 0
Others

3kf0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KF0
History
Create componentOct 27, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 11.02OC1CCCCC1C
CACTVS 3.352C[CH]1CCCC[CH]1O
OpenEye OEToolkits 1.7.0CC1CCCCC1O

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SMILES CANONICAL

CACTVS 3.352C[C@H]1CCCC[C@@H]1O
OpenEye OEToolkits 1.7.0C[C@H]1CCCC[C@@H]1O

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InChI

InChI 1.03InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7-/m0/s1

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InChIKey

InChI 1.03NDVWOBYBJYUSMF-BQBZGAKWSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(1S,2S)-2-methylcyclohexanol
OpenEye OEToolkits 1.6.1(1S,2S)-2-methylcyclohexan-1-ol

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PDB entries

Showing all 2 items

PDB-3kf0:
HIV Protease with fragment 4D9 bound

PDB-3kfn:
HIV Protease (PR) with inhibitor TL-3 and fragment hit 4D9 by soaking

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