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- ChemComp-YLL: (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL -

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Basic information

EntryDatabase: PDB chemical components / ID: YLL
NameName: (1R,2S,3S,4S,5R,6R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol

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Chemical information

Composition
Formula: C7H14O6 / Number of atoms: 27 / Formula weight: 194.182 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: YLL / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentNov 29, 2006
Modify descriptorJun 4, 2011
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 10.04OC1C(C(O)C(O)C(O)C1O)CO
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(C1O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7-/m1/s1

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InChIKey

InChI 1.03QFYQIWDMMSKNFF-NYLBLOMBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3S,4S,5R,6R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
OpenEye OEToolkits 1.5.0(1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol

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PDB entries

Showing all 5 items

PDB-2jal:
Beta-glucosidase from Thermotoga maritima in complex with cyclophellitol

PDB-6yoz:
HiCel7B labelled with b-1,4-glucosyl cyclophellitol

PDB-8bqa:
CjCel5B endo-glucanase bound to CB665 covalent inhibitor

PDB-8bqb:
CjCel5C endo-glucanase bound to CB396 covalent inhibitor

PDB-8oz1:
CjCel5D endo-xyloglucanase bounc to CB665 covalent inhibitor

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