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- ChemComp-3WP: (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3WP
NameName: (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

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Chemical information

Composition
Formula: C11H12F2N2S / Number of atoms: 28 / Formula weight: 242.288 / Formal charge: 0
Others

4x2l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3WP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X2L
History
Create componentNov 28, 2014
Initial releaseMar 4, 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 12.01Fc1ccc(c(F)c1)C2(N=C(SCC2)N)C
CACTVS 3.385C[C]1(CCSC(=N1)N)c2ccc(F)cc2F
OpenEye OEToolkits 1.9.2CC1(CCSC(=N1)N)c2ccc(cc2F)F

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CCSC(=N1)N)c2ccc(F)cc2F
OpenEye OEToolkits 1.9.2C[C@]1(CCSC(=N1)N)c2ccc(cc2F)F

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InChI

InChI 1.03InChI=1S/C11H12F2N2S/c1-11(4-5-16-10(14)15-11)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3,(H2,14,15)/t11-/m0/s1

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InChIKey

InChI 1.03JRYNZJXSUKTLGF-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
OpenEye OEToolkits 1.9.2(4S)-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

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PDB entries

Showing all 1 items

PDB-4x2l:
Crystal structure of human BACE-1 bound to Compound 6

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