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- ChemComp-GIN: 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(T... -

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Basic information

EntryDatabase: PDB chemical components / ID: GIN
NameName: 2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

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Chemical information

Composition
Formula: C23H22F3N3O2 / Number of atoms: 53 / Formula weight: 429.435 / Formal charge: 0
Others

2hz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GIN / Model coordinates PDB-ID: 2HZ0
History
Create componentAug 9, 2006
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 10.04O=C1C=CC(=CN1)CNc3ccccc3C(=O)Nc2cc(c(cc2)CCC)C(F)(F)F
CACTVS 3.341CCCc1ccc(NC(=O)c2ccccc2NCC3=CNC(=O)C=C3)cc1C(F)(F)F
OpenEye OEToolkits 1.5.0CCCc1ccc(cc1C(F)(F)F)NC(=O)c2ccccc2NCC3=CNC(=O)C=C3

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SMILES CANONICAL

CACTVS 3.341CCCc1ccc(NC(=O)c2ccccc2NCC3=CNC(=O)C=C3)cc1C(F)(F)F
OpenEye OEToolkits 1.5.0CCCc1ccc(cc1C(F)(F)F)NC(=O)c2ccccc2NCC3=CNC(=O)C=C3

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InChI

InChI 1.03InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)

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InChIKey

InChI 1.03SHSORWZDEKFFLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits 1.5.02-[(6-oxo-1H-pyridin-3-yl)methylamino]-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-2hz0:
Abl kinase domain in complex with NVP-AEG082

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