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SummaryGeometryRelated PDB entries

43S

Summary
Name:6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
Formula:C13 H8 Br N5 O
Formal charge:0
Formula weight:330.14 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
OpenEye OEToolkits1.9.26-(5-bromanyl-1-benzofuran-7-yl)-9H-purin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc2cc1c(occ1)c(c2)c4nc(nc3c4ncn3)N
InChIInChI1.03InChI=1S/C13H8BrN5O/c14-7-3-6-1-2-20-11(6)8(4-7)9-10-12(17-5-16-10)19-13(15)18-9/h1-5H,(H3,15,16,17,18,19)
InChIKeyInChI1.03BEMKXMYIKPJVHA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34
SMILESCACTVS3.385Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34
SMILES_CANONICALOpenEye OEToolkits1.9.2c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br
SMILESOpenEye OEToolkits1.9.2c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br

223532

PDB entries from 2024-08-07

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