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- ChemComp-7L5: 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7L5
NameName: 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C21H28Cl2F2N4O2S / Number of atoms: 60 / Formula weight: 509.44 / Formal charge: 0
Others

4uwj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7L5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UWJ
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)N(c2c(n(nc2C)C)C)C(F)F)CCCC3CCNCC3
CACTVS 3.385Cn1nc(C)c(N(C(F)F)[S](=O)(=O)c2c(Cl)cc(CCCC3CCNCC3)cc2Cl)c1C
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C)C)N(C(F)F)S(=O)(=O)c2c(cc(cc2Cl)CCCC3CCNCC3)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(N(C(F)F)[S](=O)(=O)c2c(Cl)cc(CCCC3CCNCC3)cc2Cl)c1C
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C)C)N(C(F)F)S(=O)(=O)c2c(cc(cc2Cl)CCCC3CCNCC3)Cl

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InChI

InChI 1.03InChI=1S/C21H28Cl2F2N4O2S/c1-13-19(14(2)28(3)27-13)29(21(24)25)32(30,31)20-17(22)11-16(12-18(20)23)6-4-5-15-7-9-26-10-8-15/h11-12,15,21,26H,4-10H2,1-3H3

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InChIKey

InChI 1.03WZELAXINRXHZED-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6N-[bis(fluoranyl)methyl]-2,6-bis(chloranyl)-4-(3-piperidin-4-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

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

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