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- ChemComp-Z3D: (1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexy... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z3D
NameName: (1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside

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Chemical information

Composition
Formula: C13H25NO9 / Number of atoms: 48 / Formula weight: 339.339 / Formal charge: 0
Others

7mel

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MEL
History
Create componentApr 7, 2021
Initial releaseJul 14, 2021
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 12.01OCC1CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CACTVS 3.385N[CH]1C[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C1C(C(C(C(C1N)O)O)OC2C(C(C(C(O2)CO)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.385N[C@H]1C[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C13H25NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h4-13,15-21H,1-3,14H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-,13-/m1/s1

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InChIKey

InChI 1.03IURYEWAUXBUYIM-BTADNHFESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
OpenEye OEToolkits 2.0.7(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},4~{S},6~{R})-4-azanyl-6-(hydroxymethyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-7mel:
Sco GlgEI-V279S in complex with 4-alpha-glucoside of validamine

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