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- ChemComp-67J: N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 67J
NameName: N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C18H15F4N3O2S / Number of atoms: 43 / Formula weight: 413.389 / Formal charge: 0
Others

5i2n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 67J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I2N
History
Create componentFeb 11, 2016
Initial releaseMar 16, 2016
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 12.01C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cc3cccc(c3F)C(F)(F)F)NCC
CACTVS 3.385CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F
OpenEye OEToolkits 2.0.4CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F
OpenEye OEToolkits 2.0.4CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)

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InChIKey

InChI 1.03ZBZNBRLJRWPWRY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.4~{N}-ethyl-7-[[2-fluoranyl-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5i2n:
Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29)

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