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- ChemComp-JAC: 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JAC
NameName: 1-({4-[3-(trifluoromethyl)-6,7-dihydropyrano[4,3-C]pyrazol-1(4H)-yl]phenyl}methyl)-2-pyrrolidinone

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Chemical information

Composition
Formula: C18H18F3N3O2 / Number of atoms: 44 / Formula weight: 365.35 / Formal charge: 0
Others

2xxi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JAC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XXI
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 12.01O=C1N(CCC1)Cc4ccc(n2nc(c3c2CCOC3)C(F)(F)F)cc4
CACTVS 3.352FC(F)(F)c1nn(c2CCOCc12)c3ccc(CN4CCCC4=O)cc3
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C(F)(F)F)COCC4

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SMILES CANONICAL

CACTVS 3.352FC(F)(F)c1nn(c2CCOCc12)c3ccc(CN4CCCC4=O)cc3
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C(F)(F)F)COCC4

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InChI

InChI 1.03InChI=1S/C18H18F3N3O2/c19-18(20,21)17-14-11-26-9-7-15(14)24(22-17)13-5-3-12(4-6-13)10-23-8-1-2-16(23)25/h3-6H,1-2,7-11H2

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InChIKey

InChI 1.03URIDIEFPWLZYEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[3-(trifluoromethyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl]benzyl}pyrrolidin-2-one
OpenEye OEToolkits 1.6.11-[[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one

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PDB entries

Showing all 1 items

PDB-2xxi:
Crystal structure of 1-((4-(3-(trifluoromethyl)-6,7-dihydropyrano(4,3- c(pyrazol-1(4H)-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.6A resolution.

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