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- ChemComp-67B: N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 67B
NameName: N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide

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Chemical information

Composition
Formula: C17H17N3O2 / Number of atoms: 39 / Formula weight: 295.336 / Formal charge: 0
Others

5i29

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 67B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I29
History
Create componentFeb 10, 2016
Initial releaseJun 8, 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

ACDLabs 12.01c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3
CACTVS 3.385CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
OpenEye OEToolkits 2.0.4CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
OpenEye OEToolkits 2.0.4CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3

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InChIKey

InChI 1.03YHMNROQTPUKNLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
OpenEye OEToolkits 2.0.4~{N},~{N}-dimethyl-3-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide

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PDB entries

Showing all 3 items

PDB-5i29:
TAF1(2) bound to a pyrrolopyridone compound

PDB-5i7x:
BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)

PDB-5i80:
BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)

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