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- ChemComp-21Q: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 21Q
NameName: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C20H27N3O5S / Number of atoms: 56 / Formula weight: 421.51 / Formal charge: 0
Others

4lyw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LYW
History
Create componentAug 19, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / Nikkaji / PubChem / 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=C(c1c(c(c(n1)C)C(=O)C)CC)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1
OpenEye OEToolkits 1.7.6CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1
OpenEye OEToolkits 1.7.6CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)

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InChIKey

InChI 1.03DPBKLIVPNYGQQG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.6N-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-4-ethanoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4lyw:
Crystal Structure of BRD4(1) bound to inhibitor XD14

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