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- ChemComp-O75: N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)e... -

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Basic information

EntryDatabase: PDB chemical components / ID: O75
NameName: N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C27H28F3N5O / Number of atoms: 64 / Formula weight: 495.539 / Formal charge: 0
Others

3o1g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O75 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O1G
History
Create componentJul 22, 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 12.01N#Cc3nc(c2cc(C(=O)N(Cc1ccccc1)CCN(C)C)cc(c2)C(F)(F)F)cc(n3)CCC
CACTVS 3.370CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3
OpenEye OEToolkits 1.7.0CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.370CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3
OpenEye OEToolkits 1.7.0CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3

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InChIKey

InChI 1.03AGGVJWZHDDIPAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.03-(2-cyano-6-propyl-pyrimidin-4-yl)-N-(2-dimethylaminoethyl)-N-(phenylmethyl)-5-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3o1g:
Cathepsin K covalently bound to a 2-cyano pyrimidine inhibitor with a benzyl P3 group.

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