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- ChemComp-UH5: 3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-man... -

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Basic information

EntryDatabase: PDB chemical components / ID: UH5
NameName: 3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside
Synonyms: (2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol

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Chemical information

Composition
Formula: C17H24N4O5 / Number of atoms: 50 / Formula weight: 364.396 / Formal charge: 0
Others

7nl7

Type: non-polymer / PDB classification: HETAIN / Three letter code: UH5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NL7
History
Create componentFeb 23, 2021
Initial releaseOct 27, 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

CACTVS 3.385NCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCCCN)CO)O)O

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SMILES CANONICAL

CACTVS 3.385NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OCCCN)CO)O)O

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InChI

InChI 1.03InChI=1S/C17H24N4O5/c18-7-4-8-25-17-14(16(24)15(23)13(10-22)26-17)21-9-12(19-20-21)11-5-2-1-3-6-11/h1-3,5-6,9,13-17,22-24H,4,7-8,10,18H2/t13-,14+,15-,16-,17+/m1/s1

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InChIKey

InChI 1.03XCUIOLRELJNONY-JJTUDDRGSA-N

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PDB entries

Showing all 1 items

PDB-7nl7:
Crystal Structure of DC-SIGN in complex with a triazole-based glycomimetic ligand

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