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- ChemComp-7LQ: (1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 7LQ
NameName: (1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol

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Chemical information

Composition
Formula: C7H12O3 / Number of atoms: 22 / Formula weight: 144.168 / Formal charge: 0
Others

5mel

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7LQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MEL
History
Create componentNov 15, 2016
Initial releaseJan 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

CACTVS 3.385OC[CH]1CC=C[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C=CC(C(C1CO)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1CC=C[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C1C=C[C@H]([C@@H]([C@H]1CO)O)O

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InChI

InChI 1.03InChI=1S/C7H12O3/c8-4-5-2-1-3-6(9)7(5)10/h1,3,5-10H,2,4H2/t5-,6-,7-/m1/s1

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InChIKey

InChI 1.03JIULRVIFQNXLCR-FSDSQADBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol

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PDB entries

Showing all 1 items

PDB-5mel:
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with Glc-alpha-1,3-(3R,4R,5R)-5-(hydroxymethyl)cyclohex-1,2-ene-3,4-diol

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