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- ChemComp-5MJ: 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5MJ
NameName: 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide

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Chemical information

Composition
Formula: C20H19ClN2O3 / Number of atoms: 45 / Formula weight: 370.829 / Formal charge: 0
Others

5e87
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5MJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E87
History
Create componentOct 22, 2015
Initial releaseMar 22, 2017
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 3.385COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
OpenEye OEToolkits 2.0.4CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
OpenEye OEToolkits 2.0.4CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)

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InChIKey

InChI 1.03VZTVTSICPINUNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide

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PDB entries

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PDB-5ula:
Crystal Structure of the First Bromodomain of Human BRD4 in Complex With Cyclic Vinylogous Amide Inhibitor MS402

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