UEJ

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

Created:2020-05-12
Last modified:  2021-05-19

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count76
Aromatic Bond Count29
2D diagram of UEJ

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Chemical Component Summary

NameN-(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
Systematic Name (OpenEye OEToolkits)~{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
FormulaC33 H25 F N6 O5 S
Molecular Weight636.652
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c6ccc5C(=O)N(Cc4c(ccc(F)c4C(=O)Nc3cccc(c2c(c1cc(NC(C)=O)ncc1)nc(n2)SC)c3)O)C(c5c6)=O
SMILESCACTVS3.385CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)ccc(O)c4CN5C(=O)c6ccccc6C5=O)c3
SMILESOpenEye OEToolkits2.0.7CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(ccc(c4CN5C(=O)c6ccccc6C5=O)O)F
Canonical SMILESCACTVS3.385 CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)ccc(O)c4CN5C(=O)c6ccccc6C5=O)c3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(ccc(c4CN5C(=O)c6ccccc6C5=O)O)F
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 HPMLKUVOVSVMID-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155908654