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SummaryGeometryRelated PDB entries

A1CEQ

Summary
Name:(2P)-N-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide
Formula:C28 H24 F2 N4 O4 S
Formal charge:0
Formula weight:550.576 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2P)-N-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide
OpenEye OEToolkits3.1.0.02-[2-[bis(fluoranyl)methyl]-5-methoxy-pyridin-4-yl]-~{N}-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(4-oxidanyloxan-4-yl)ethynyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Nc1nnc(C#CC2CC2)s1)c1ccc(C#CC2(O)CCOCC2)cc1c1cc(ncc1OC)C(F)F
InChIInChI1.06InChI=1S/C28H24F2N4O4S/c1-37-23-16-31-22(25(29)30)15-21(23)20-14-18(8-9-28(36)10-12-38-13-11-28)4-6-19(20)26(35)32-27-34-33-24(39-27)7-5-17-2-3-17/h4,6,14-17,25,36H,2-3,10-13H2,1H3,(H,32,34,35)
InChIKeyInChI1.06FAOXGYBYXKFHBO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cnc(cc1c2cc(ccc2C(=O)Nc3sc(nn3)C#CC4CC4)C#CC5(O)CCOCC5)C(F)F
SMILESCACTVS3.385COc1cnc(cc1c2cc(ccc2C(=O)Nc3sc(nn3)C#CC4CC4)C#CC5(O)CCOCC5)C(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4CC4)C#CC5(CCOCC5)O)C(F)F
SMILESOpenEye OEToolkits3.1.0.0COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4CC4)C#CC5(CCOCC5)O)C(F)F

249697

PDB entries from 2026-02-25

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