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- ChemComp-MMK: 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: MMK
NameName: 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C15H22N4O3 / Number of atoms: 44 / Formula weight: 306.36 / Formal charge: 0
Others

4uf0

Type: non-polymer / PDB classification: HETAIN / Three letter code: MMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UF0
History
Create componentDec 22, 2014
Initial releaseJan 14, 2015
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

ACDLabs 12.01O=C(O)c1ccnc(c1)CNCC(=O)N(\C=C\N(C)C)CC
CACTVS 3.385CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
OpenEye OEToolkits 1.7.6CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
OpenEye OEToolkits 1.7.6CCN(/C=C/N(C)C)C(=O)CNCc1cc(ccn1)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H22N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-9,16H,4,10-11H2,1-3H3,(H,21,22)/b8-7+

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InChIKey

InChI 1.03RTKGUAPXWDCFNW-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
OpenEye OEToolkits 1.7.62-[[[2-[[(E)-2-(dimethylamino)ethenyl]-ethyl-amino]-2-oxidanylidene-ethyl]amino]methyl]pyridine-4-carboxylic acid

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PDB entries

Showing all 6 items

PDB-4uf0:
Crystal structure of JmjC domain of human histone demethylase UTY in complex with epitherapuetic compound 2-(((2-((2-(dimethylamino)ethyl) (ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid.

PDB-5a3t:
Crystal structure of human PLU-1 (JARID1B) in complex with KDM5-C49 (2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl) isonicotinic acid).

PDB-5fjh:
Crystal structure of human JMJD2C catalytic domain in complex with epitherapuetic compound 2-(((2-((2-(dimethylamino)ethyl) (ethyl)amino) -2-oxoethyl)amino)methyl)isonicotinic acid

PDB-5fpv:
Crystal structure of human JMJD2A in complex with compound KDOAM20A

PDB-5fwj:
Crystal structure of human JARID1C in complex with KDM5-C49

PDB-5isl:
Linked KDM5A Jmj Domain Bound to the Inhibitor C49 (2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid)

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