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- ChemComp-D9Q: 1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D9Q
NameName: 1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

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Chemical information

Composition
Formula: C13H19N3O2 / Number of atoms: 37 / Formula weight: 249.309 / Formal charge: 0
Others

6fgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FGW
History
Create componentJan 11, 2018
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / 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 3.385CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2
OpenEye OEToolkits 2.0.6CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2
OpenEye OEToolkits 2.0.6CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2

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InChI

InChI 1.03InChI=1S/C13H19N3O2/c1-15-10-11(4-5-12(15)17)13(18)14-6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3,(H,14,18)

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InChIKey

InChI 1.03BHVHUAARAHRDNS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-6fgu:
Crystal Structure of BAZ2B bromodomain in complex with 1-methylpyridinone compound 4

PDB-6fgw:
Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 4

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