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9CH

Summary
Name:7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione
Formula:C20 H20 Cl2 N8 O3
Formal charge:0
Formula weight:491.331 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.67-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3
InChIKeyInChI1.03QXCXMVYVUHVFLP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O
SMILESCACTVS3.385CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C
SMILESOpenEye OEToolkits2.0.6CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C

217705

PDB entries from 2024-03-27

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