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- ChemComp-MPX: 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESUL... -

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Basic information

EntryDatabase: PDB chemical components / ID: MPX
NameName: 4-({[(4-methylpiperazin-1-yl)amino]carbonothioyl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C12H19N5O2S2 / Number of atoms: 40 / Formula weight: 329.442 / Formal charge: 0
Others

1zh9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MPX / Model coordinates PDB-ID: 1ZH9
History
Create componentSep 13, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.341CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CN1CCN(CC1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CN1CCN(CC1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)

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InChIKey

InChI 1.03BPPLIZHQOIGRPZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide
OpenEye OEToolkits 1.5.03-(4-methylpiperazin-1-yl)-1-(4-sulfamoylphenyl)thiourea

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PDB entries

Showing all 2 items

PDB-1zh9:
carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor

PDB-4ito:
Human CA II inhibition by novel sulfonamide

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