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- ChemComp-AQ2: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQ2
NameName: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

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Chemical information

Composition
Formula: C21H25N3O4S2 / Number of atoms: 55 / Formula weight: 447.571 / Formal charge: 0
Others

4awi

Type: non-polymer / PDB classification: HETAIN / Three letter code: AQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AWI
History
Create componentJun 3, 2012
Initial releaseMay 1, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=S4(=O)CCC(NS(=O)(=O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4
CACTVS 3.385CC(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC4CC[S](=O)(=O)CC4)c2c1
OpenEye OEToolkits 1.9.2CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NC4CCS(=O)(=O)CC4

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SMILES CANONICAL

CACTVS 3.385CC(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC4CC[S](=O)(=O)CC4)c2c1
OpenEye OEToolkits 1.9.2CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NC4CCS(=O)(=O)CC4

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InChI

InChI 1.03InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)

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InChIKey

InChI 1.03QBYYCHRRPPTEBG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(propan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
OpenEye OEToolkits 1.9.2N-[1,1-bis(oxidanylidene)thian-4-yl]-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4awi:
Human Jnk1alpha kinase with 4-phenyl-7-azaindole IKK2 inhibitor.

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