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- ChemComp-BVH: (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: BVH
NameName: (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol

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Chemical information

Composition
Formula: C8H14O2 / Number of atoms: 24 / Formula weight: 142.196 / Formal charge: 0
Others

5tnj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BVH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TNJ
History
Create componentNov 11, 2016
Modify formulaFeb 17, 2017
Modify nameMar 26, 2017
Initial releaseOct 11, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01C1(CCC(\C=C)CC1O)O
CACTVS 3.385O[CH]1CC[CH](C[CH]1O)C=C
OpenEye OEToolkits 2.0.6C=CC1CCC(C(C1)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CC[C@@H](C[C@H]1O)C=C
OpenEye OEToolkits 2.0.6C=C[C@H]1CC[C@H]([C@@H](C1)O)O

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InChI

InChI 1.03InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03BSJHRRSHDADBTA-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,4S)-4-ethenylcyclohexane-1,2-diol
OpenEye OEToolkits 2.0.6(1~{R},2~{R},4~{S})-4-ethenylcyclohexane-1,2-diol

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PDB entries

Showing all 1 items

PDB-5tnj:
Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 4-Vinyl-1-cyclohexene 1,2-epoxide hydrolysis intermediate

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