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- ChemComp-O47: 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: O47
NameName: 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C18H19F3N4O / Number of atoms: 45 / Formula weight: 364.365 / Formal charge: 0
Others

3o0u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O0U
History
Create componentJul 21, 2010
Modify aromatic flagJun 4, 2011
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

ACDLabs 12.01FC(F)(F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[N@H])c2
CACTVS 3.370CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C
OpenEye OEToolkits 1.7.0CCCc1cc(nc(n1)C=N)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.370CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C
OpenEye OEToolkits 1.7.0[H]/N=C/c1nc(cc(n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C)CCC

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InChI

InChI 1.03InChI=1S/C18H19F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-10,22H,4-5H2,1-3H3/b22-10+

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InChIKey

InChI 1.03FLPAOFVJMBOQGB-LSHDLFTRSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.03-[2-(iminomethyl)-6-propyl-pyrimidin-4-yl]-N,N-dimethyl-5-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3o0u:
Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG

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