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- ChemComp-8Q6: dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8Q6
NameName: dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate

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Chemical information

Composition
Formula: C20H21NO6 / Number of atoms: 48 / Formula weight: 371.384 / Formal charge: 0
Others

5mme

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8Q6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MME
History
Create componentDec 9, 2016
Initial releaseDec 20, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(=O)C

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InChI

InChI 1.03InChI=1S/C20H21NO6/c1-5-27-18-7-6-13(12(2)22)11-17(18)21-16-9-14(19(23)25-3)8-15(10-16)20(24)26-4/h6-11,21H,5H2,1-4H3

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InChIKey

InChI 1.03UNAGVZCODUSBMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate

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PDB entries

Showing all 1 items

PDB-5mme:
Crystal structure of CREBBP bromodomain complexd with US46C

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