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- ChemComp-Q9Y: ~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9Y
NameName: ~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide

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Chemical information

Composition
Formula: C9H16N4O2 / Number of atoms: 31 / Formula weight: 212.249 / Formal charge: 0
Others

5mri

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MRI
History
Create componentDec 25, 2016
Initial releaseMay 17, 2017
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 3.385CNC(=O)c1n(CCC(C)C)nnc1O
OpenEye OEToolkits 2.0.6CC(C)CCn1c(c(nn1)O)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1n(CCC(C)C)nnc1O
OpenEye OEToolkits 2.0.6CC(C)CCn1c(c(nn1)O)C(=O)NC

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InChI

InChI 1.03InChI=1S/C9H16N4O2/c1-6(2)4-5-13-7(8(14)10-3)9(15)11-12-13/h6,15H,4-5H2,1-3H3,(H,10,14)

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InChIKey

InChI 1.03DKBFJEZTUMLWCW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5mri:
Crystal structure of the Vps10p domain of human sortilin/NTS3 in complex with Triazolone 18

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