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PJQ

Summary
Name:7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
Formula:C23 H20 Cl F3 N4 O5
Formal charge:0
Formula weight:524.877 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.77-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3
InChIKeyInChI1.03PRJHEJGMSOBHTO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12
SMILESCACTVS3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)OC(F)(F)F)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO
SMILESOpenEye OEToolkits2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)OC(F)(F)F)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

225399

PDB entries from 2024-09-25

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