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- ChemComp-BGN: 2-(butanoylamino)-2-deoxy-beta-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: BGN
NameName: 2-(butanoylamino)-2-deoxy-beta-D-glucopyranose
Synonyms: N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE; N-BUTANOYL-GLUCOSAMINE; N-butanoyl-beta-D-glucosamine;

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Chemical information

Composition
Formula: C10H19NO6 / Number of atoms: 36 / Formula weight: 249.261 / Formal charge: 0
Others

GCS

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: BGN / Parent comp.: GCS
History
Create componentJul 31, 2001
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 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 / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(NC1C(O)C(O)C(OC1O)CO)CCC
CACTVS 3.341CCCC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCC(=O)NC1C(C(C(OC1O)CO)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H19NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5-,7-,8-,9-,10-/m1/s1

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InChIKey

InChI 1.03RPJMPMDUKSRLLF-QXOHVQIXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(butanoylamino)-2-deoxy-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

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PDB entries

Showing all 1 items

PDB-1nwg:
BETA-1,4-GALACTOSYLTRANSFERASE COMPLEX WITH ALPHA-LACTALBUMIN AND N-BUTANOYL-GLUCOAMINE

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