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- ChemComp-IW8: 1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: IW8
NameName: 1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C25H28BrN3O4S / Number of atoms: 62 / Formula weight: 546.477 / Formal charge: 0
Others

4tor

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TOR
History
Create componentJun 17, 2014
Modify descriptorSep 5, 2014
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(c2cc1n(C(=O)C)ccc1cc2Br)N4CCC(C(=O)N(c3cc(ccc3)C)CC)CC4
CACTVS 3.385CCN(C(=O)C1CCN(CC1)[S](=O)(=O)c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4
OpenEye OEToolkits 1.9.2CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O)C)cc3Br

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SMILES CANONICAL

CACTVS 3.385CCN(C(=O)C1CCN(CC1)[S](=O)(=O)c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4
OpenEye OEToolkits 1.9.2CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O)C)cc3Br

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InChI

InChI 1.03InChI=1S/C25H28BrN3O4S/c1-4-28(21-7-5-6-17(2)14-21)25(31)19-8-11-27(12-9-19)34(32,33)24-16-23-20(15-22(24)26)10-13-29(23)18(3)30/h5-7,10,13-16,19H,4,8-9,11-12H2,1-3H3

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InChIKey

InChI 1.03PCDHUAUNNCKKQB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide
OpenEye OEToolkits 1.9.21-(5-bromanyl-1-ethanoyl-indol-6-yl)sulfonyl-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4tor:
Crystal structure of Tankyrase 1 with IWR-8

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