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- ChemComp-UEJ: N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEJ
NameName: N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide

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Chemical information

Composition
Formula: C33H25FN6O5S / Number of atoms: 71 / Formula weight: 636.652 / Formal charge: 0
Others

6wxn

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WXN
History
Create componentMay 12, 2020
Initial releaseMay 19, 2021
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 12.01c6ccc5C(=O)N(Cc4c(ccc(F)c4C(=O)Nc3cccc(c2c(c1cc(NC(C)=O)ncc1)nc(n2)SC)c3)O)C(c5c6)=O
CACTVS 3.385CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)ccc(O)c4CN5C(=O)c6ccccc6C5=O)c3
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(ccc(c4CN5C(=O)c6ccccc6C5=O)O)F

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SMILES CANONICAL

CACTVS 3.385CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)ccc(O)c4CN5C(=O)c6ccccc6C5=O)c3
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(ccc(c4CN5C(=O)c6ccccc6C5=O)O)F

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InChI

InChI 1.03InChI=1S/C33H25FN6O5S/c1-17(41)36-26-15-19(12-13-35-26)29-28(38-33(39-29)46-2)18-6-5-7-20(14-18)37-30(43)27-23(25(42)11-10-24(27)34)16-40-31(44)21-8-3-4-9-22(21)32(40)45/h3-15,42H,16H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)

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InChIKey

InChI 1.03HPMLKUVOVSVMID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide
OpenEye OEToolkits 2.0.7~{N}-[3-[5-(2-acetamidopyridin-4-yl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-6-fluoranyl-3-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6wxn:
EGFR(T790M/V948R) in complex with LN3844

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