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- ChemComp-1YS: (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YS
NameName: (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide

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Chemical information

Composition
Formula: C26H31F7N2O3S / Number of atoms: 70 / Formula weight: 584.59 / Formal charge: 0
Others

4lxa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LXA
History
Create componentAug 7, 2013
Initial releaseAug 28, 2013
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 12.01O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3
CACTVS 3.385CC(C)(C)c1cccc(CN[CH]2C[S](=O)C[CH](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[CH]2O)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CN[C@H]2C[S@](=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39-/m1/s1

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InChIKey

InChI 1.03SVZBUJIOBQPGEC-UDLQCLCKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
OpenEye OEToolkits 1.7.6(1R,3S,4S,5R)-3-[[4-azanyl-3-fluoranyl-5-[1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yloxy]phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxidanylidene-thian-4-ol

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PDB entries

Showing all 1 items

PDB-4lxa:
Crystal Structure of Human Beta Secretase in Complex with Compound 11a

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