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VX8

Summary
Name:Lumacaftor
Synonyms:3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid
VX-809
Formula:C24 H18 F2 N2 O5
Formal charge:0
Formula weight:452.407 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid
OpenEye OEToolkits2.0.73-[6-[[1-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]cyclopropyl]carbonylamino]-3-methyl-pyridin-2-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cccc(c1)c1nc(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1
InChIInChI1.03InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyInChI1.03UFSKUSARDNFIRC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)nc1c5cccc(c5)C(O)=O
SMILESCACTVS3.385Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)nc1c5cccc(c5)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(nc1c2cccc(c2)C(=O)O)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1ccc(nc1c2cccc(c2)C(=O)O)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F

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PDB entries from 2024-07-31

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