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- ChemComp-OVI: 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OVI
NameName: 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide

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Chemical information

Composition
Formula: C22H17F2N5O2 / Number of atoms: 48 / Formula weight: 421.399 / Formal charge: 0
Others

7uyr

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UYR
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 12.01CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F
CACTVS 3.385CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
OpenEye OEToolkits 2.0.7CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
OpenEye OEToolkits 2.0.7CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

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InChI

InChI 1.03InChI=1S/C22H17F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11H,2,10H2,1H3,(H,25,30)(H,27,28,29)

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InChIKey

InChI 1.03JPMGFORVJWNXAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
OpenEye OEToolkits 2.0.72-[4-[[2-[2,6-bis(fluoranyl)phenyl]-5-oxidanylidene-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-~{N}-ethyl-ethanamide

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PDB entries

Showing all 1 items

PDB-7uyr:
Crystal structure of TYK2 kinase domain in complex with compound 12

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