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SummaryGeometryRelated PDB entries

VY4

Summary
Name:tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
Formula:C24 H34 N8 O3
Formal charge:0
Formula weight:482.579 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
OpenEye OEToolkits2.0.7~{tert}-butyl (3~{S})-3-[4-(2-azanylpyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyl-pyrrolidine-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(cnc(n1)N)c5c2c(N(CC2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC4)n5
InChIInChI1.03InChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1
InChIKeyInChI1.03MEWKDLGRKBRJAF-DEOSSOPVSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
SMILESCACTVS3.385CC(C)(C)OC(=O)N1CC[C](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@]1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
SMILESOpenEye OEToolkits2.0.7CC1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5

222415

PDB entries from 2024-07-10

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