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SummaryGeometryRelated PDB entries

8RN

Summary
Name:7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
Formula:C22 H24 Br N3 O3 S
Formal charge:0
Formula weight:490.413 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.67-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m1/s1
InChIKeyInChI1.03NRRXSEFLOFZNSO-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
SMILESCACTVS3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2=O)Br)O)c4ccccc4
SMILESOpenEye OEToolkits2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2=O)Br)O)c4ccccc4

249697

PDB entries from 2026-02-25

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