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- ChemComp-7K2: [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-man... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7K2
NameName: [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside
Synonyms: (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy

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Chemical information

Composition
Formula: C12H23NO7S / Number of atoms: 44 / Formula weight: 325.379 / Formal charge: 0
Others

5m77

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 7K2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M77
History
Create componentNov 3, 2016
Initial releaseAug 9, 2017
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
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]1O[CH](SC[CH]2CNC[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C(C(C(CN1)O)O)CSC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](SC[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C1[C@@H]([C@H]([C@@H](CN1)O)O)CS[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H23NO7S/c14-3-7-9(17)10(18)11(19)12(20-7)21-4-5-1-13-2-6(15)8(5)16/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-/m1/s1

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InChIKey

InChI 1.03KDPQETHZRPVZAI-TYMLGRTHSA-N

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PDB entries

Showing all 1 items

PDB-5n0f:
The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG

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