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- ChemComp-QK7: (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}... -

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Basic information

EntryDatabase: PDB chemical components / ID: QK7
NameName: (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

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Chemical information

Composition
Formula: C21H31N5OS / Number of atoms: 59 / Formula weight: 401.569 / Formal charge: 0
Others

6uwv

Type: non-polymer / PDB classification: HETAIN / Three letter code: QK7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UWV
History
Create componentNov 6, 2019
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N)=N4)(C)C
CACTVS 3.385C[CH]1C[CH]1COC(C)(C)[CH]2C[CH]2[C]34CN(C[CH]3CSC(=N4)N)c5ncccn5
OpenEye OEToolkits 2.0.7CC1CC1COC(C)(C)C2CC2C34CN(CC3CSC(=N4)N)c5ncccn5

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5

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InChI

InChI 1.03InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1

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InChIKey

InChI 1.03BFGQEVKVRRYAQC-IFEDNLKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
OpenEye OEToolkits 2.0.7(4~{a}~{R},7~{a}~{R})-7~{a}-[(1~{R},2~{R})-2-[2-[[(1~{R},2~{R})-2-methylcyclopropyl]methoxy]propan-2-yl]cyclopropyl]-6-pyrimidin-2-yl-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

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PDB entries

Showing all 1 items

PDB-6uwv:
BACE-1 in complex with compound #34

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