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- ChemComp-5QN: methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5QN
NameName: methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate

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Chemical information

Composition
Formula: C25H29N3O6 / Number of atoms: 63 / Formula weight: 467.514 / Formal charge: 0
Others

5eng

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5QN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ENG
History
Create componentNov 10, 2015
Initial releaseNov 23, 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

CACTVS 3.385CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.4CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCN=CC3)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.4CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCN=CC3)C(=O)C

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InChI

InChI 1.03InChI=1S/C25H29N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-9,15-16H,4,10-14H2,1-3H3,(H,27,30)

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InChIKey

InChI 1.03HFLCQGIXUOKAGP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate

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PDB entries

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PDB-5eng:
Crystal structure of the bromodomain of human CREBBP in complex with UP39

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