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SummaryGeometryRelated PDB entries

J3Y

Summary
Name:[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
Formula:C23 H24 F N7 O2
Formal charge:0
Formula weight:449.481 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
OpenEye OEToolkits2.0.6[6-[[(1~{S})-1-(5-fluoranylpyridin-2-yl)ethyl]amino]-1-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(nc3c(cc1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5ncc(cc5)F
InChIInChI1.03InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyInChI1.03UYIANZRYPSGDFM-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
SMILESCACTVS3.385C[CH](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5
SMILESOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)C(=O)N5CCOCC5

218853

PDB entries from 2024-04-24

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