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- ChemComp-67C: 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 67C
NameName: 3-[6-(but-3-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

5i1q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 67C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I1Q
History
Create componentFeb 10, 2016
Initial releaseJun 8, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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 12.01CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C
CACTVS 3.385CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23
OpenEye OEToolkits 2.0.4CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23
OpenEye OEToolkits 2.0.4CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=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/h4,6-10,12-13,21H,1,5,11H2,2-3H3

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InChIKey

InChI 1.03VNCNIMOILJQAGJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[6-(but-3-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-but-3-enyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)-~{N},~{N}-dimethyl-benzamide

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PDB entries

Showing all 2 items

PDB-5i1q:
Second bromodomain of TAF1 bound to a pyrrolopyridone compound

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

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