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SummaryGeometryRelated PDB entries

A1IJ1

Summary
Name:3-[(1S)-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one
Formula:C28 H25 F N6 O3
Formal charge:0
Formula weight:512.535 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[(1~{S})-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)isochromen-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H25FN6O3/c1-15(25-22(16-7-9-34(2)10-8-16)20-5-3-4-6-21(20)28(37)38-25)35-27-23(26(30)31-14-32-27)24(33-35)17-11-18(29)13-19(36)12-17/h3-7,11-15,36H,8-10H2,1-2H3,(H2,30,31,32)/t15-/m0/s1
InChIKeyInChI1.06QKJLXHNKHNDHAP-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385C[C@H](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)CC5)c6ccccc6C(=O)O4
SMILESCACTVS3.385C[CH](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)CC5)c6ccccc6C(=O)O4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N
SMILESOpenEye OEToolkits2.0.7CC(C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N

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PDB entries from 2026-01-28

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