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- ChemComp-UH8: Methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-D-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UH8
NameName: Methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside
Synonyms: (2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol

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Chemical information

Composition
Formula: C14H18N4O5 / Number of atoms: 41 / Formula weight: 322.317 / Formal charge: 0
Others

7nl6

Type: non-polymer / PDB classification: HETAIN / Three letter code: UH8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NL6
History
Create componentFeb 23, 2021
Initial releaseOct 27, 2021
External linksUniChem / ChemSpider / 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

CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3cccnc3
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CO)O)O)n2cc(nn2)c3cccnc3

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3cccnc3
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)n2cc(nn2)c3cccnc3

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InChI

InChI 1.03InChI=1S/C14H18N4O5/c1-22-14-11(13(21)12(20)10(7-19)23-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12-,13-,14+/m1/s1

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InChIKey

InChI 1.03GWSVVXWGZNVVOP-ITGHMWBKSA-N

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PDB entries

Showing all 1 items

PDB-7nl6:
Crystal Structure of DC-SIGN in complex with a triazole-based glycomimetic ligand

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