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- ChemComp-SI6: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: SI6
NameName: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

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Chemical information

Composition
Formula: C16H16F2N4OS / Number of atoms: 40 / Formula weight: 350.386 / Formal charge: 0
Others

4xrz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SI6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XRZ
History
Create componentJan 26, 2015
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N
CACTVS 3.385NC1=N[C]2(CO[CH](C[CH]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4

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InChI

InChI 1.03InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1

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InChIKey

InChI 1.03KLYAOLDBWRAAEM-JJMVLAAESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
OpenEye OEToolkits 1.9.2(4aR,6R,8aS)-8a-[2,4-bis(fluoranyl)phenyl]-6-(1H-pyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

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PDB entries

Showing all 1 items

PDB-4xrz:
Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex

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