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- ChemComp-VIQ: 4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZ... -

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Basic information

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

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Chemical information

Composition
Formula: C16H23N3O3S / Number of atoms: 46 / Formula weight: 337.437 / Formal charge: 0
Others

4a2z

Type: non-polymer / PDB classification: HETAIN / Three letter code: VIQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A2Z
History
Create componentSep 29, 2011
Create componentMay 2, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01O=S(=O)(Nc1c(nn(c1C)C)C)c2c(cc(OC)c(c2C)C)C
CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](=O)(=O)Nc2c(C)nn(C)c2C
OpenEye OEToolkits 1.7.2Cc1cc(c(c(c1S(=O)(=O)Nc2c(nn(c2C)C)C)C)C)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](=O)(=O)Nc2c(C)nn(C)c2C
OpenEye OEToolkits 1.7.2Cc1cc(c(c(c1S(=O)(=O)Nc2c(nn(c2C)C)C)C)C)OC

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InChI

InChI 1.03InChI=1S/C16H23N3O3S/c1-9-8-14(22-7)10(2)11(3)16(9)23(20,21)18-15-12(4)17-19(6)13(15)5/h8,18H,1-7H3

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InChIKey

InChI 1.03FHWPTZQYVNRXMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methoxy-2,3,6-trimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.24-methoxy-2,3,6-trimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4a2z:
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND

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