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- ChemComp-PS8: 2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5-TRIMETHYL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PS8
NameName: 2,6-dichloro-4-(6-piperazin-1-ylpyridin-3-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C21H24Cl2N6O2S / Number of atoms: 56 / Formula weight: 495.425 / Formal charge: 0
Others

4a33

Type: non-polymer / PDB classification: HETAIN / Three letter code: PS8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A33
History
Create componentSep 29, 2011
Modify descriptorSep 5, 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(c1ccc(nc1)N2CCNCC2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4C)C)C
CACTVS 3.385Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4)c1C
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccc(nc3)N4CCNCC4)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4)c1C
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccc(nc3)N4CCNCC4)Cl

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InChI

InChI 1.03InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-19(25-12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3

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InChIKey

InChI 1.03HOIAFTVGAXSASA-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4a33:
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND

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