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- ChemComp-3YS: N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3YS
NameName: N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

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Chemical information

Composition
Formula: C18H16F2N4O2S / Number of atoms: 43 / Formula weight: 390.407 / Formal charge: 0
Others

4x7i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X7I
History
Create componentDec 10, 2014
Initial releaseDec 24, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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 12.01Fc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C43N=C(SCC3COC4)N
CACTVS 3.385NC1=N[C]2(COC[CH]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)c2ccc(cn2)F)C34COCC3CSC(=N4)N)F

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@]2(COC[C@H]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)c2ccc(cn2)F)[C@]34COC[C@H]3CSC(=N4)N)F

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InChI

InChI 1.03InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1

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InChIKey

InChI 1.03NIDRNVHMMDAAIK-YPMLDQLKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
OpenEye OEToolkits 1.9.2N-[3-[(4aS,7aS)-2-azanyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoranyl-phenyl]-5-fluoranyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4x7i:
Crystal Structure of BACE with amino thiazine inhibitor LY2886721

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