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- ChemComp-DL8: N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: DL8
NameName: N-[(4-phenyl-1H-1,2,3-triazol-1-yl)acetyl]-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C16H20N4O6 / Number of atoms: 46 / Formula weight: 364.353 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DL8 / Ideal coordinates details: Corina V3.40
History
Create componentMay 29, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04O=C(NC1OC(C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3
CACTVS 3.341OC[CH]1O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C16H20N4O6/c21-8-11-13(23)14(24)15(25)16(26-11)17-12(22)7-20-6-10(18-19-20)9-4-2-1-3-5-9/h1-6,11,13-16,21,23-25H,7-8H2,(H,17,22)/t11-,13-,14+,15-,16-/m1/s1

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InChIKey

InChI 1.03NWFJPPOXTYDHDB-YMILTQATSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(4-phenyl-1H-1,2,3-triazol-1-yl)acetyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.02-(4-phenyl-1,2,3-triazol-1-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-2pyi:
Crystal structure of Glycogen Phosphorylase in complex with glucosyl triazoleacetamide

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