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- ChemComp-74B: (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74B
NameName: (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

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Chemical information

Composition
Formula: C17H19F6N3OS / Number of atoms: 47 / Formula weight: 427.408 / Formal charge: 0
Others

5t1w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T1W
History
Create componentAug 23, 2016
Initial releaseJan 11, 2017
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

ACDLabs 12.01O2C(CC3C(c1c(cc(c(c1)CNCC(F)(F)F)F)F)(C2)N=C(SC3)N)CF
CACTVS 3.385NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F
OpenEye OEToolkits 2.0.5c1c(c(cc(c1C23COC(CC2CSC(=N3)N)CF)F)F)CNCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F
OpenEye OEToolkits 2.0.5c1c(c(cc(c1[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF)F)F)CNCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1

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InChIKey

InChI 1.03KXRWMDHPUURSND-USBNGQNGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
OpenEye OEToolkits 2.0.5(4~{a}~{R},6~{R},8~{a}~{S})-8~{a}-[2,4-bis(fluoranyl)-5-[[2,2,2-tris(fluoranyl)ethylamino]methyl]phenyl]-6-(fluoranylmethyl)-4~{a},5,6,8-tetrahydro-4~{H}-pyrano[3,4-d][1,3]thiazin-2-amine

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PDB entries

Showing all 1 items

PDB-5t1w:
Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality

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