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SummaryGeometryRelated PDB entries

EYH

Summary
Name:(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
Formula:C28 H27 Cl2 N5 O3
Formal charge:0
Formula weight:552.452 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C28H27Cl2N5O3/c1-14(2)34-24-22(32-25(34)20-13-31-28(38-6)33-26(20)37-5)27(36)35(21-12-18(30)8-7-15(21)3)23(24)19-10-9-17(29)11-16(19)4/h7-14,23H,1-6H3/t23-/m0/s1
InChIKeyInChI1.03XBJHBEQDHSREQB-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C
SMILESCACTVS3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(cc1N2[C@H](c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5C)Cl)Cl
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1N2C(c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5C)Cl)Cl

222415

數據於2024-07-10公開中

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