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SummaryGeometryRelated PDB entries

9OO

Summary
Name:(1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
Formula:C28 H31 F N10
Formal charge:0
Formula weight:526.611 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H31FN10/c1-4-33-28(2,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)35-19-32-26)21-14-34-36(3)17-21/h5-8,13-19,33H,4,9-12H2,1-3H3/t28-/m0/s1
InChIKeyInChI1.06XXXYMYPGZVMPNH-NDEPHWFRSA-N
SMILES_CANONICALCACTVS3.385CCN[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
SMILESCACTVS3.385CCN[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN[C@@](C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C
SMILESOpenEye OEToolkits2.0.7CCNC(C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C

227344

數據於2024-11-13公開中

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