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- ChemComp-1NG: 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NG
NameName: 1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-3-( trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

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Chemical information

Composition
Formula: C20H22F3N3O / Number of atoms: 49 / Formula weight: 377.403 / Formal charge: 0
Others

2xxh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XXH
History
Create componentNov 10, 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(cc3)CC(=O)N4CCCC4
CACTVS 3.352FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
OpenEye OEToolkits 1.6.1c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4

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SMILES CANONICAL

CACTVS 3.352FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
OpenEye OEToolkits 1.6.1c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4

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InChI

InChI 1.03InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2

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InChIKey

InChI 1.03PGXLUSOTMSRODM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2xxh:
Crystal structure of 1-(4-(2-oxo-2-(1-pyrrolidinyl)ethyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.5A resolution.

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