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- ChemComp-4RW: (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4RW
NameName: (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

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Chemical information

Composition
Formula: C8H14N2S / Number of atoms: 25 / Formula weight: 170.275 / Formal charge: 0
Others

4zsm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4RW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZSM
History
Create componentMay 15, 2015
Initial releaseJun 10, 2015
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 12.01C12CSC(N)=NC1CCCC2
CACTVS 3.385NC1=N[CH]2CCCC[CH]2CS1
OpenEye OEToolkits 1.9.2C1CCC2C(C1)CSC(=N2)N

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@@H]2CCCC[C@@H]2CS1
OpenEye OEToolkits 1.9.2C1CC[C@@H]2[C@H](C1)CSC(=N2)N

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InChI

InChI 1.03InChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h6-7H,1-5H2,(H2,9,10)/t6-,7-/m1/s1

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InChIKey

InChI 1.03SZAFVQHJBWFBIQ-RNFRBKRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
OpenEye OEToolkits 1.9.2(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

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PDB entries

Showing all 1 items

PDB-4zsm:
BACE crystal structure with bicyclic aminothiazine fragment

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