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- ChemComp-6WD: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WD
NameName: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine

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Chemical information

Composition
Formula: C15H14F2N4S / Number of atoms: 36 / Formula weight: 320.36 / Formal charge: 0
Others

5kqf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KQF
History
Create componentJul 8, 2016
Initial releaseSep 7, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 3.385C[C]1(C[CH](SC(=N1)N)c2cncnc2)c3ccc(F)cc3F
OpenEye OEToolkits 2.0.5CC1(CC(SC(=N1)N)c2cncnc2)c3ccc(cc3F)F

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SMILES CANONICAL

CACTVS 3.385C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(F)cc3F
OpenEye OEToolkits 2.0.5C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(cc3F)F

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InChI

InChI 1.03InChI=1S/C15H14F2N4S/c1-15(11-3-2-10(16)4-12(11)17)5-13(22-14(18)21-15)9-6-19-8-20-7-9/h2-4,6-8,13H,5H2,1H3,(H2,18,21)/t13-,15-/m0/s1

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InChIKey

InChI 1.03AHFBBIPUKVCJEP-ZFWWWQNUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine

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PDB entries

Showing all 1 items

PDB-5kqf:
(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1

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