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- ChemComp-OVC: 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: OVC
NameName: 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one

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Chemical information

Composition
Formula: C19H12F2N4O2 / Number of atoms: 39 / Formula weight: 366.321 / Formal charge: 0
Others

7uys

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UYS
History
Create componentMay 16, 2022
Initial releaseAug 24, 2022
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 12.01Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1
CACTVS 3.385COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

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InChI

InChI 1.03InChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25)

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InChIKey

InChI 1.03TWRUQHZKSONBRW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
OpenEye OEToolkits 2.0.72-[2,6-bis(fluoranyl)phenyl]-4-[(4-methoxyphenyl)amino]pyrrolo[3,4-d]pyrimidin-5-one

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PDB entries

Showing all 1 items

PDB-7uys:
Crystal structure of TYK2 kinase domain in complex with compound 16

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