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- ChemComp-6Y6: 2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Y6
NameName: 2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto
Synonyms: (2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxi

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Chemical information

Composition
Formula: C17H26N4O8 / Number of atoms: 55 / Formula weight: 414.41 / Formal charge: 0
Others

5kv8

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 6Y6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KV8
History
Create componentJul 21, 2016
Initial releaseJul 12, 2017
Other modificationApr 12, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01OC(=O)C2=CC(n1cc(nn1)COC)C(NC(=O)C(C)C)C(O2)C(O)C(O)CO
CACTVS 3.385COCc1cn(nn1)[CH]2C=C(O[CH]([CH](O)[CH](O)CO)[CH]2NC(=O)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)COC

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SMILES CANONICAL

CACTVS 3.385COCc1cn(nn1)[C@H]2C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)COC

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InChI

InChI 1.03InChI=1S/C17H26N4O8/c1-8(2)16(25)18-13-10(21-5-9(7-28-3)19-20-21)4-12(17(26)27)29-15(13)14(24)11(23)6-22/h4-5,8,10-11,13-15,22-24H,6-7H2,1-3H3,(H,18,25)(H,26,27)/t10-,11+,13+,14+,15+/m0/s1

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InChIKey

InChI 1.03UFINLBROSUXELC-PWRGDLIESA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxi

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PDB entries

Showing all 1 items

PDB-5kv8:
Crystal structure of a hPIV haemagglutinin-neuraminidase-inhibitor complex

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