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- ChemComp-L46: 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: L46
NameName: 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C11H16N2O2 / Number of atoms: 31 / Formula weight: 208.257 / Formal charge: 0
Others

4lzs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LZS
History
Create componentAug 19, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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=C(c1c(c(c(n1)C)C(=O)C)CC)NC
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NC
OpenEye OEToolkits 1.7.6CCc1c(c([nH]c1C(=O)NC)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NC
OpenEye OEToolkits 1.7.6CCc1c(c([nH]c1C(=O)NC)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C11H16N2O2/c1-5-8-9(7(3)14)6(2)13-10(8)11(15)12-4/h13H,5H2,1-4H3,(H,12,15)

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InChIKey

InChI 1.03LCSLEHAEHBSCSA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.64-ethanoyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 2 items

PDB-4lzs:
Crystal Structure of BRD4(1) bound to inhibitor XD46

PDB-5s26:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z605596346

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