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SummaryGeometryPCM/PTMRelated PDB entries

A1CA6

Summary
Name:2-fluoro-1-(3-{4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}azetidin-1-yl)prop-2-en-1-one
Formula:C20 H16 F4 N4 O3
Formal charge:0
Formula weight:436.36 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.522-fluoro-1-(3-{4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}azetidin-1-yl)prop-2-en-1-one
OpenEye OEToolkits3.1.0.02-fluoranyl-1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethyloxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52C=C(F)C(=O)N1CC(C1)c1nn(c2nccc(CO)c21)c1ccc(OC(F)(F)F)cc1
InChIInChI1.06InChI=1S/C20H16F4N4O3/c1-11(21)19(30)27-8-13(9-27)17-16-12(10-29)6-7-25-18(16)28(26-17)14-2-4-15(5-3-14)31-20(22,23)24/h2-7,13,29H,1,8-10H2
InChIKeyInChI1.06PWQJFURIOYPGCQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OCc1ccnc2n(nc(C3CN(C3)C(=O)C(F)=C)c12)c4ccc(OC(F)(F)F)cc4
SMILESCACTVS3.385OCc1ccnc2n(nc(C3CN(C3)C(=O)C(F)=C)c12)c4ccc(OC(F)(F)F)cc4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C=C(C(=O)N1CC(C1)c2c3c(ccnc3n(n2)c4ccc(cc4)OC(F)(F)F)CO)F
SMILESOpenEye OEToolkits3.1.0.0C=C(C(=O)N1CC(C1)c2c3c(ccnc3n(n2)c4ccc(cc4)OC(F)(F)F)CO)F

257179

PDB entries from 2026-07-29

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