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SummaryGeometryRelated PDB entries

KC5

Summary
Name:(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
Formula:C20 H15 Cl2 N O4
Formal charge:0
Formula weight:404.243 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H15Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-5,8-9,23,25H,6-7H2,1H3/b13-9+
InChIKeyInChI1.03GOSOFAONCKLXHN-UKTHLTGXSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
SMILESCACTVS3.385COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O

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PDB entries from 2024-07-17

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