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SummaryGeometryRelated PDB entries

6Z5

Summary
Name:5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one
Formula:C23 H20 N4 O2
Formal charge:0
Formula weight:384.431 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.55,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H20N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-13,18,28H,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyInChI1.03XYYZSCWSVMFLOM-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.385CC1(C)C(=O)N([C@H]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14
SMILESCACTVS3.385CC1(C)C(=O)N([CH]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14
SMILES_CANONICALOpenEye OEToolkits2.0.5CC1(c2cnc(nc2N(C1=O)[C@H]3C=Cc4c3cccc4O)Nc5ccccc5)C
SMILESOpenEye OEToolkits2.0.5CC1(c2cnc(nc2N(C1=O)C3C=Cc4c3cccc4O)Nc5ccccc5)C

223166

數據於2024-07-31公開中

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