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

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Basic information

EntryDatabase: PDB chemical components / ID: 1NF
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: C19H19F4N3O / Number of atoms: 46 / Formula weight: 381.367 / Formal charge: 0
Others

2xx9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XX9
History
Create componentNov 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C1N(CCC1)Cc2ccc(cc2F)n3nc(c4c3CCCC4)C(F)(F)F
CACTVS 3.352Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O

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SMILES CANONICAL

CACTVS 3.352Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O

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InChI

InChI 1.03InChI=1S/C19H19F4N3O/c20-15-10-13(8-7-12(15)11-25-9-3-6-17(25)27)26-16-5-2-1-4-14(16)18(24-26)19(21,22)23/h7-8,10H,1-6,9,11H2

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InChIKey

InChI 1.03FMFRNCRYWTXTOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzyl}pyrrolidin-2-one
OpenEye OEToolkits 1.6.11-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]pyrrolidin-2-one

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PDB entries

Showing all 1 items

PDB-2xx9:
Crystal structure of 1-((2-fluoro-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.

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