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- ChemComp-ZR7: N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZR7
NameName: N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide

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Chemical information

Composition
Formula: C22H20F2N8O2S / Number of atoms: 55 / Formula weight: 498.508 / Formal charge: 0
Others

7myu

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZR7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MYU
History
Create componentMay 24, 2021
Initial releaseJul 21, 2021
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 12.01COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]34CN(C[CH]3CSC(=N4)N)c5ncc(F)cn5
OpenEye OEToolkits 2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)C34CN(CC3CSC(=N4)N)c5ncc(cn5)F)F

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SMILES CANONICAL

CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(F)cn5
OpenEye OEToolkits 2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(cn5)F)F

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InChI

InChI 1.03InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1

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InChIKey

InChI 1.03VQSRKMNBWMHJKY-YTEVENLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[3-[(4~{a}~{R},7~{a}~{S})-2-azanyl-6-(5-fluoranylpyrimidin-2-yl)-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7~{a}-yl]-4-fluoranyl-phenyl]-5-methoxy-pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7myu:
BACE-1 in complex with compound #22

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