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- ChemComp-ORH: 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: ORH
NameName: 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

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Chemical information

Composition
Formula: C19H20F3N5O2 / Number of atoms: 49 / Formula weight: 407.39 / Formal charge: 0
Others

3kwb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ORH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KWB
History
Create componentDec 22, 2009
Modify descriptorJun 4, 2011
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 3.352FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2

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InChIKey

InChI 1.03HKAVWQNLXOMWLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.13,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

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PDB entries

Showing all 1 items

PDB-3kwb:
Structure of CatK covalently bound to a dioxo-triazine inhibitor

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