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- ChemComp-1NE: N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NE
NameName: N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide

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Chemical information

Composition
Formula: C17H18F3N3O / Number of atoms: 42 / Formula weight: 337.34 / Formal charge: 0
Others

2xx8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1NE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XX8
History
Create componentNov 9, 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)c1nn(c2c1CCCC2)c3ccc(C(=O)N(C)C)cc3
CACTVS 3.370CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
OpenEye OEToolkits 1.7.0CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3

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SMILES CANONICAL

CACTVS 3.370CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
OpenEye OEToolkits 1.7.0CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3

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InChI

InChI 1.03InChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3

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InChIKey

InChI 1.03UDKLBQULCJTEOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
OpenEye OEToolkits 1.7.0N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

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PDB entries

Showing all 1 items

PDB-2xx8:
Crystal structure of N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)benzamide in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.

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