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- ChemComp-3ZQ: (1S,2S)-cyclohexane-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ZQ
NameName: (1S,2S)-cyclohexane-1,2-diol

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Chemical information

Composition
Formula: C6H12O2 / Number of atoms: 20 / Formula weight: 116.158 / Formal charge: 0
Others

4xbt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XBT
History
Create componentDec 18, 2014
Initial releaseJul 15, 2015
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 12.01OC1CCCCC1O
CACTVS 3.385O[CH]1CCCC[CH]1O
OpenEye OEToolkits 1.9.2C1CCC(C(C1)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCC[C@@H]1O
OpenEye OEToolkits 1.9.2C1CC[C@@H]([C@H](C1)O)O

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InChI

InChI 1.03InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1

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InChIKey

InChI 1.03PFURGBBHAOXLIO-WDSKDSINSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-cyclohexane-1,2-diol
OpenEye OEToolkits 1.9.2(1S,2S)-cyclohexane-1,2-diol

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PDB entries

Showing all 4 items

PDB-4xbt:
Crystal Structure of the L74F/M78F/L103V/L114V/I116V/F139V/L147V mutant of LEH complexed with (S,S)-cyclohexanediol

PDB-5clk:
Crystal structure of SZ348 in complex with S,S-cyclohexanediol

PDB-5jpu:
Structure of limonene epoxide hydrolase mutant - H-2-H5 complex with (S,S)-cyclohexane-1,2-diol

PDB-5tnd:
Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 1,2-Epoxycyclohexane hydrolysis intermediate

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