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SummaryGeometryRelated PDB entries

Q55

Summary
Name:4S/3694
Synonyms:(3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
Formula:C21 H20 N6 O2
Formal charge:0
Formula weight:388.423 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1
InChIKeyInChI1.03PTVSCHCHSJTBBB-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3
SMILESCACTVS3.385COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@]1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO
SMILESOpenEye OEToolkits2.0.7CC1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO

222415

PDB entries from 2024-07-10

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