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- ChemComp-66F: N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 66F
NameName: N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
Commentinhibitor*YM

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Chemical information

Composition
Formula: C17H17F2N5O3S / Number of atoms: 45 / Formula weight: 409.41 / Formal charge: 0
Others

5hu1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 66F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HU1
History
Create componentFeb 3, 2016
Initial releaseNov 9, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / 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 12.01c2(cc(NC(c1ncc(cc1)F)=O)ccc2F)C3(CS(=O)(N(C)C(N)=N3)=O)C
CACTVS 3.385CN1C(=N[C](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
OpenEye OEToolkits 2.0.4CC1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F

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SMILES CANONICAL

CACTVS 3.385CN1C(=N[C@@](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
OpenEye OEToolkits 2.0.4C[C@]1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F

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InChI

InChI 1.03InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1

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InChIKey

InChI 1.03YHYKUSGACIYRML-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
OpenEye OEToolkits 2.0.4~{N}-[3-[(5~{R})-3-azanyl-2,5-dimethyl-1,1-bis(oxidanylidene)-6~{H}-1,2,4-thiadiazin-5-yl]-4-fluoranyl-phenyl]-5-fluoranyl-pyridine-2-carboxamide

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PDB entries

Showing all 3 items

PDB-5hu1:
BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide

PDB-7d2v:
Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

PDB-7d5b:
BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

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