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SummaryGeometryRelated PDB entries

GS7

Summary
Name:2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
Formula:C22 H21 F N6 O4 S
Formal charge:0
Formula weight:484.503 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
OpenEye OEToolkits1.5.02-fluoro-6-[[2-[[2-methoxy-4-(methylsulfonylmethyl)phenyl]amino]-7H-pyrrolo[3,2-e]pyrimidin-4-yl]amino]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(C)Cc1ccc(c(OC)c1)Nc2nc4c(c(n2)Nc3cccc(F)c3C(=O)N)ccn4
SMILES_CANONICALCACTVS3.341COc1cc(C[S](C)(=O)=O)ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2
SMILESCACTVS3.341COc1cc(C[S](C)(=O)=O)ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc(ccc1Nc2nc3c(cc[nH]3)c(n2)Nc4cccc(c4C(=O)N)F)CS(=O)(=O)C
SMILESOpenEye OEToolkits1.5.0COc1cc(ccc1Nc2nc3c(cc[nH]3)c(n2)Nc4cccc(c4C(=O)N)F)CS(=O)(=O)C
InChIInChI1.03InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
InChIKeyInChI1.03VGYXXQRDIVRILX-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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