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- ChemComp-OF5: 1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: OF5
NameName: 1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone

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Chemical information

Composition
Formula: C17H16N2O3 / Number of atoms: 38 / Formula weight: 296.321 / Formal charge: 0
Others

6y7j

Type: non-polymer / PDB classification: HETAIN / Three letter code: OF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y7J
History
Create componentMar 2, 2020
Initial releaseMar 31, 2021
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 3.385COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)OC

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InChI

InChI 1.03InChI=1S/C17H16N2O3/c1-11(20)15-10-14(17-18-7-4-8-19(15)17)13-9-12(21-2)5-6-16(13)22-3/h4-10H,1-3H3

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InChIKey

InChI 1.03VNCOLZXZXMUDIT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6y7j:
Structure of the BRD9 bromodomain and compound 15

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