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- ChemComp-4B2: (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4B2
NameName: (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Synonyms: LY2811376; BACE inhibitor

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Chemical information

Composition
Formula: C15H14F2N4S / Number of atoms: 36 / Formula weight: 320.36 / Formal charge: 0
Others

4ybi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4B2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YBI
History
Create componentFeb 23, 2015
Initial releaseApr 1, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / 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 12.01Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C
CACTVS 3.385C[C]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3
OpenEye OEToolkits 1.9.2CC1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3
OpenEye OEToolkits 1.9.2C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3

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InChI

InChI 1.03InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1

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InChIKey

InChI 1.03MJQMRGWYPNIERM-HNNXBMFYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4ybi:
Crystal structure of BACE with amino thiazine inhibitor LY2811376

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