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- ChemComp-BWY: 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWY
NameName: 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

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Chemical information

Composition
Formula: C25H34N6O2S / Number of atoms: 68 / Formula weight: 482.641 / Formal charge: 0
Others

6aud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AUD
History
Create componentSep 1, 2017
Initial releaseNov 15, 2017
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 12.01c5nc(c4cn3c(c1c(ccc(c1)S(C2CCN(CC2)C(C)(C)C)=O)OCC3)n4)n(n5)C(C)C
CACTVS 3.385CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S](=O)C5CCN(CC5)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S@@](=O)C5CCN(CC5)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C25H34N6O2S/c1-17(2)31-24(26-16-27-31)21-15-29-12-13-33-22-7-6-19(14-20(22)23(29)28-21)34(32)18-8-10-30(11-9-18)25(3,4)5/h6-7,14-18H,8-13H2,1-5H3/t34-/m0/s1

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InChIKey

InChI 1.03HUAOHTKULCUTBL-UMSFTDKQSA-N

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SYSTEMATIC NAME

ACDLabs 12.0110-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
OpenEye OEToolkits 2.0.610-(1-~{tert}-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

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PDB entries

Showing all 1 items

PDB-6aud:
PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine

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