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- ChemComp-41A: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 41A
NameName: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

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Chemical information

Composition
Formula: C13H18N2O2S / Number of atoms: 36 / Formula weight: 266.359 / Formal charge: 0
Others

3dpd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DPD
History
Create componentJul 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3
CACTVS 3.341CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3
OpenEye OEToolkits 1.5.0CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3
OpenEye OEToolkits 1.5.0CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C

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InChI

InChI 1.03InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3

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InChIKey

InChI 1.03DZXMARZBAUMWLK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
OpenEye OEToolkits 1.5.05,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one

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PDB entries

Showing all 1 items

PDB-3dpd:
Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-Dihydro-2H-benzo[1,4]oxazines

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