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- ChemComp-646: 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 646
NameName: 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-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

3iwe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 646 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IWE
History
Create componentSep 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify atom idOct 3, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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(nc4C)C)C
CACTVS 3.370Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C
OpenEye OEToolkits 1.7.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

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SMILES CANONICAL

CACTVS 3.370Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C
OpenEye OEToolkits 1.7.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)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)15-4-5-25-19(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 1.03XMBSZPZJLPTFMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dichloro-4-[2-(piperazin-1-yl)pyridin-4-yl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.22,6-bis(chloranyl)-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 6 items

PDB-2wsa:
Crystal Structure of Leishmania major N-myristoyltransferase (NMT) with bound myristoyl-CoA and a pyrazole sulphonamide ligand (DDD85646)

PDB-2ynd:
Plasmodium vivax N-myristoyltransferase in complex with a pyrazole sulphonamide inhibitor.

PDB-3iwe:
Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD85646

PDB-4c2z:
Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound

PDB-4cax:
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand (DDD85646)

PDB-6maz:
Crystal structure of N-myristoyl transferase (NMT) G386E mutant from Plasmodium vivax in complex with inhibitor IMP-0366

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