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- ChemComp-87R: 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 87R
NameName: 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C18H17F3N4O2 / Number of atoms: 44 / Formula weight: 378.348 / Formal charge: 0
Others

5xkm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 87R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XKM
History
Create componentMay 11, 2017
Initial releaseAug 16, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.6CCC(c1ccc(cc1)OC(F)(F)F)NC(=O)c2cnn3c2ncc(c3)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.6CC[C@H](c1ccc(cc1)OC(F)(F)F)NC(=O)c2cnn3c2ncc(c3)C

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InChI

InChI 1.03InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1

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InChIKey

InChI 1.03CXEGBNQZVKLHTO-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-methyl-~{N}-[(1~{R})-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5xkm:
Crystal structure of human phosphodiesterase 2A in complex with 6-methyl-N-(1-(4-(trifluoromethoxy)phenyl)propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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