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- ChemComp-M96: (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: M96
NameName: (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

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Chemical information

Composition
Formula: C7H14O5 / Number of atoms: 26 / Formula weight: 178.183 / Formal charge: 0
Others

6fwo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M96 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FWO
History
Create componentMar 6, 2018
Initial releaseSep 18, 2019
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

CACTVS 3.385OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C(C(C(C(C1O)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1

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InChIKey

InChI 1.03TVKYRGWJELUGNG-BIVRFLNRSA-N

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PDB entries

Showing all 3 items

PDB-6fwm:
Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme

PDB-6fwo:
Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme

PDB-6zbx:
Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor

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