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- ChemComp-Q1E: ~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q1E
NameName: ~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide

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Chemical information

Composition
Formula: C13H19N7O3S / Number of atoms: 43 / Formula weight: 353.4 / Formal charge: 0
Others

6yyn

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YYN
History
Create componentMay 5, 2020
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / ChEMBL / 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)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
OpenEye OEToolkits 2.0.7CNC(=O)CCS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
OpenEye OEToolkits 2.0.7CNC(=O)CCS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2

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InChI

InChI 1.03InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)

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InChIKey

InChI 1.03KVLQRUOLMVHSTQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yyn:
Structure of Cathepsin S in complex with Compound 14

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