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- ChemComp-C83: N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: C83
NameName: N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C18H18F3N5O2S / Number of atoms: 47 / Formula weight: 425.428 / Formal charge: 0
Others

6jt3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JT3
History
Create componentApr 12, 2019
Initial releaseOct 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
OpenEye OEToolkits 2.0.6CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
OpenEye OEToolkits 2.0.6C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF)F

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InChI

InChI 1.03InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1

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InChIKey

InChI 1.03JWJQXZNLFNMIHE-AHRODOEDSA-N

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PDB entries

Showing all 1 items

PDB-6jt3:
Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide

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