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SummaryGeometryRelated PDB entries

6EB

Summary
Name:8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
Formula:C15 H14 F3 N5 O2
Formal charge:0
Formula weight:353.299 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.018-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
OpenEye OEToolkits2.0.48-(1-methylimidazol-4-yl)-2-[4,4,4-tris(fluoranyl)butoxy]pyrido[3,4-d]pyrimidin-4-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(OCCCC(F)(F)F)nc(O)c2c(c(c1ncn(C)c1)ncc2)n3
InChIInChI1.03InChI=1S/C15H14F3N5O2/c1-23-7-10(20-8-23)12-11-9(3-5-19-12)13(24)22-14(21-11)25-6-2-4-15(16,17)18/h3,5,7-8H,2,4,6H2,1H3,(H,21,22,24)
InChIKeyInChI1.03GVIVKUKLHYWHES-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23
SMILESCACTVS3.385Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23
SMILES_CANONICALOpenEye OEToolkits2.0.4Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)OCCCC(F)(F)F)O
SMILESOpenEye OEToolkits2.0.4Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)OCCCC(F)(F)F)O

222926

數據於2024-07-24公開中

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