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- ChemComp-F5E: ~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: F5E
NameName: ~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide

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Chemical information

Composition
Formula: C28H40N4O2S / Number of atoms: 75 / Formula weight: 496.708 / Formal charge: 0
Others

6gnv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GNV
History
Create componentJun 1, 2018
Initial releaseOct 10, 2018
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

CACTVS 3.385CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cn(n2)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cn(n2)C

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InChI

InChI 1.03InChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3

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InChIKey

InChI 1.03HAEBJCXYCZWIGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6gnv:
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a isopropyl methyl indole aryl sulphonamide ligand

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