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- ChemComp-XMQ: 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: XMQ
NameName: 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C20H29Cl2N5O2S / Number of atoms: 59 / Formula weight: 474.448 / Formal charge: 0
Others

4uwi

Type: non-polymer / PDB classification: HETAIN / Three letter code: XMQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UWI
History
Create componentAug 12, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / 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 12.01Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)CCCN3CCN(C)CC3
CACTVS 3.385CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl

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InChI

InChI 1.03InChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)26(4)23-14)24-30(28,29)20-17(21)12-16(13-18(20)22)6-5-7-27-10-8-25(3)9-11-27/h12-13,24H,5-11H2,1-4H3

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InChIKey

InChI 1.03REQUPDWBGITKAD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.62,6-bis(chloranyl)-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

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

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