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- ChemComp-P3U: 2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DIMETHYL,3-I... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3U
NameName: 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,5-dimethyl,3-isobutyl-1H-pyrazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C24H30Cl2N6O2S / Number of atoms: 65 / Formula weight: 537.505 / Formal charge: 0
Others

4caw

Type: non-polymer / PDB classification: HETAIN / Three letter code: P3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CAW
History
Create componentOct 9, 2013
Modify descriptorSep 5, 2014
Initial releaseSep 17, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4CC(C)C)C)C
CACTVS 3.385CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
OpenEye OEToolkits 1.9.2Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
OpenEye OEToolkits 1.9.2Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

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InChI

InChI 1.03InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3

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InChIKey

InChI 1.03WKTSLVQYGBHNRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(piperazin-1-yl)pyridin-4-yl]benzenesulfonamide
OpenEye OEToolkits 1.9.22,6-bis(chloranyl)-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-ylpyridin-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4caw:
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand

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