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- ChemComp-L40: 4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L40
NameName: 4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C18H23N3O4S / Number of atoms: 49 / Formula weight: 377.458 / Formal charge: 0
Others

5d3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D3N
History
Create componentAug 6, 2015
Initial releaseJan 20, 2016
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 12.01c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)

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InChIKey

InChI 1.03KAKRVIDRGACTEX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.9.24-ethanoyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5d3n:
First bromodomain of BRD4 bound to inhibitor XD40

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