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- ChemComp-7FB: (2R)-hexane-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FB
NameName: (2R)-hexane-1,2-diol

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Chemical information

Composition
Formula: C6H14O2 / Number of atoms: 22 / Formula weight: 118.174 / Formal charge: 0
Others

5tnl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TNL
History
Create componentOct 18, 2016
Initial releaseNov 2, 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

ACDLabs 12.01OCC(CCCC)O
CACTVS 3.385CCCC[CH](O)CO
OpenEye OEToolkits 2.0.6CCCCC(CO)O

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SMILES CANONICAL

CACTVS 3.385CCCC[C@@H](O)CO
OpenEye OEToolkits 2.0.6CCCC[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m1/s1

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InChIKey

InChI 1.03FHKSXSQHXQEMOK-ZCFIWIBFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-4dno:
Crystal structure of the CFTR inhibitory factor Cif with the E153Q mutation adducted with the 1,2-epoxyhexane hydrolysis intermediate

PDB-5tnl:
Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted (S)-1,2-Epoxyhexane hydrolysis intermediate

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