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SummaryGeometryRelated PDB entries

GS2

Summary
Name:2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
Formula:C27 H27 F N8 O3
Formal charge:0
Formula weight:530.553 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
OpenEye OEToolkits1.5.02-[[2-[[1-(2-dimethylaminoethanoyl)-5-methoxy-indol-6-yl]amino]-7H-pyrrolo[3,2-e]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(n2c1cc(c(OC)cc1cc2)Nc3nc5c(c(n3)Nc4cccc(F)c4C(=O)NC)ccn5)CN(C)C
SMILES_CANONICALCACTVS3.341CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25
SMILESCACTVS3.341CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25
SMILES_CANONICALOpenEye OEToolkits1.5.0CNC(=O)c1c(cccc1F)Nc2c3cc[nH]c3nc(n2)Nc4cc5c(ccn5C(=O)CN(C)C)cc4OC
SMILESOpenEye OEToolkits1.5.0CNC(=O)c1c(cccc1F)Nc2c3cc[nH]c3nc(n2)Nc4cc5c(ccn5C(=O)CN(C)C)cc4OC
InChIInChI1.03InChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
InChIKeyInChI1.03DESOLSKAHZZIGK-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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