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- ChemComp-ZD1: (1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZD1
NameName: (1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside

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Chemical information

Composition
Formula: C13H23NO9 / Number of atoms: 46 / Formula weight: 337.323 / Formal charge: 0
Others

7mgy

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MGY
History
Create componentApr 14, 2021
Initial releaseJul 14, 2021
External linksUniChem / ChemSpider / Nikkaji / 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

ACDLabs 12.01OCC1=CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CACTVS 3.385N[CH]1C=C(CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C1=C(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(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([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/C13H23NO9/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/h1,5-13,15-21H,2-3,14H2/t5-,6+,7-,8+,9-,10+,11+,12+,13+/m0/s1

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InChIKey

InChI 1.03UINFOZNGFLXUEC-QHWKHWDXSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7mgy:
Sco GlgEI-V279S in complex with 4-alpha-glucoside of valienamine

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