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- ChemComp-QJP: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thia... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJP
NameName: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C15H23N3O2S / Number of atoms: 44 / Formula weight: 309.427 / Formal charge: 0
Others

6uvy

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UVY
History
Create componentNov 5, 2019
Initial releaseDec 11, 2019
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=C(C1CC1C32COCC3CSC(N)=N2)NCC4C(C)C4
CACTVS 3.385C[CH]1C[CH]1CNC(=O)[CH]2C[CH]2[C]34COC[CH]3CSC(=N4)N
OpenEye OEToolkits 2.0.7CC1CC1CNC(=O)C2CC2C34COCC3CSC(=N4)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N

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InChI

InChI 1.03InChI=1S/C15H23N3O2S/c1-8-2-9(8)4-17-13(19)11-3-12(11)15-7-20-5-10(15)6-21-14(16)18-15/h8-12H,2-7H2,1H3,(H2,16,18)(H,17,19)/t8-,9+,10+,11-,12-,15+/m1/s1

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InChIKey

InChI 1.03FKPBYKKZZCOMKI-MIDHOLSSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.7(1~{R},2~{R})-2-[(4~{a}~{S},7~{a}~{R})-2-azanyl-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]-~{N}-[[(1~{R},2~{R})-2-methylcyclopropyl]methyl]cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6uvy:
BACE-1 in complex with compound #18

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