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- ChemComp-LIU: N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIU
NameName: N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide

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Chemical information

Composition
Formula: C30H36N4O5S2 / Number of atoms: 77 / Formula weight: 596.761 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIU / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 7, 2006
Modify descriptorJun 4, 2011
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 10.04[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(C)C
CACTVS 3.341CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C

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InChI

InChI 1.03InChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)

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InChIKey

InChI 1.03FQHHQKOASLDQEQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
OpenEye OEToolkits 1.5.04-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-benzamide

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PDB entries

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PDB-2o22:
Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand

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