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- ChemComp-0VU: 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VU
NameName: 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C22H23N5O3S / Number of atoms: 54 / Formula weight: 437.515 / Formal charge: 0
Others

4ful

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FUL
History
Create componentJul 13, 2012
Initial releaseOct 12, 2012
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(c3cccc(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)N)c3)N4CCCCC4
CACTVS 3.370N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cccc(c3)C(=O)N4CCCCC4)cc1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)N2CCCCC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cccc(c3)C(=O)N4CCCCC4)cc1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)N2CCCCC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C22H23N5O3S/c23-31(29,30)19-9-7-18(8-10-19)25-22-24-12-11-20(26-22)16-5-4-6-17(15-16)21(28)27-13-2-1-3-14-27/h4-12,15H,1-3,13-14H2,(H2,23,29,30)(H,24,25,26)

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InChIKey

InChI 1.03AMGRGTYETFMYTK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
OpenEye OEToolkits 1.7.64-[[4-(3-piperidin-1-ylcarbonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4ful:
PI3 Kinase Gamma bound to a pyrmidine inhibitor

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