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- ChemComp-AF1: 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)c... -

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Basic information

EntryDatabase: PDB chemical components / ID: AF1
NameName: 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose
Synonyms: 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose;

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Chemical information

Composition
Formula: C13H23NO8 / Number of atoms: 45 / Formula weight: 321.324 / Formal charge: 0
Others

1bg9

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: AF1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BG9
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify synonymsJul 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 / 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 10.04OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C
CACTVS 3.341C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO

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InChI

InChI 1.03InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8?,9+,10+,11+,12-,13-/m1/s1

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InChIKey

InChI 1.03RBZIIHWPZWOIDU-MKXIPYFISA-N

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SYSTEMATIC NAME

ACDLabs 10.044,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S)-6-methyl-5-[[(1S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxane-2,3,4-triol

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PDB entries

Showing all 1 items

PDB-1bg9:
BARLEY ALPHA-AMYLASE WITH SUBSTRATE ANALOGUE ACARBOSE

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