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- ChemComp-OV5: 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: OV5
NameName: 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide

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Chemical information

Composition
Formula: C21H15ClFN5O2 / Number of atoms: 45 / Formula weight: 423.828 / Formal charge: 0
Others

7uyt

Type: non-polymer / PDB classification: HETAIN / Three letter code: OV5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UYT
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)c1ccc(nc1)Nc1cc(nc2C=NC(=O)c12)c1c(F)cccc1Cl
CACTVS 3.385CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F

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InChI

InChI 1.03InChI=1S/C21H15ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10H,2H2,1H3,(H,24,29)(H,25,27,28)

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InChIKey

InChI 1.03GRSCUMLWKVMZMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide
OpenEye OEToolkits 2.0.76-[[2-(2-chloranyl-6-fluoranyl-phenyl)-5-oxidanylidene-pyrrolo[3,4-b]pyridin-4-yl]amino]-~{N}-ethyl-pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-7uyt:
Crystal structure of TYK2 kinase domain in complex with compound 25

PDB-7uyv:
Crystal structure of JAK3 kinase domain in complex with compound 25

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