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- ChemComp-69G: 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 69G
NameName: 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide

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Chemical information

Composition
Formula: C20H21N3O2 / Number of atoms: 46 / Formula weight: 335.4 / Formal charge: 0
Others

5i88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I88
History
Create componentFeb 19, 2016
Initial releaseOct 12, 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 12.01C(\C=C\C)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
CACTVS 3.385CC=CCN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
OpenEye OEToolkits 2.0.4CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
OpenEye OEToolkits 2.0.4C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+

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InChIKey

InChI 1.03RJEMCUZKQLRUIS-SNAWJCMRSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
OpenEye OEToolkits 2.0.43-[6-[(~{E})-but-2-enyl]-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl]-~{N},~{N}-dimethyl-benzamide

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PDB entries

Showing all 3 items

PDB-5i7y:
BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide)

PDB-5i88:
BRD4 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide)

PDB-6bqd:
TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide

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