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- ChemComp-66U: (1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 66U
NameName: (1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

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Chemical information

Composition
Formula: C7H15NO5 / Number of atoms: 28 / Formula weight: 193.198 / Formal charge: 0
Others

5i24

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 66U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I24
History
Create componentFeb 9, 2016
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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 12.01C1(O)C(CO)C(C(C(C1O)O)O)N
CACTVS 3.385N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 2.0.4C(C1C(C(C(C(C1O)O)O)O)N)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 2.0.4C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N)O

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InChI

InChI 1.03InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7-/m0/s1

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InChIKey

InChI 1.03SWVTZDDSAFUTKS-DBTJYCMPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits 2.0.4(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

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PDB entries

Showing all 1 items

PDB-5i24:
Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with Cyclophellitol Aziridine probe CF021

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