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- ChemComp-7FX: [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FX
NameName: [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

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Chemical information

Composition
Formula: C14H12F3N3O3 / Number of atoms: 35 / Formula weight: 327.259 / Formal charge: 0
Others

5m4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M4H
History
Create componentOct 19, 2016
Initial releaseFeb 22, 2017
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

CACTVS 3.385Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1

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InChIKey

InChI 1.03LQNBNBOAGAFNTE-NSHDSACASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

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PDB entries

Showing all 1 items

PDB-5m4h:
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

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