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SummaryGeometryRelated PDB entries

IS4

Summary
Name:(7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C23 H30 Br N5 O4
Formal charge:0
Formula weight:520.419 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H30BrN5O4/c1-4-18(30)28-9-6-13(7-10-28)15-5-8-26-23-19(22(25)31)21(27-29(15)23)14-11-16(32-2)20(24)17(12-14)33-3/h11-13,15,26H,4-10H2,1-3H3,(H2,25,31)/t15-/m0/s1
InChIKeyInChI1.06GQJVVSVHZDAEOE-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
SMILESCACTVS3.385CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC

225946

PDB entries from 2024-10-09

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