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SummaryGeometryRelated PDB entries

WJE

Summary
Name:(4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one
Formula:C19 H13 Br2 N O3
Formal charge:0
Formula weight:463.119 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C19H13Br2NO3/c20-13-8-15-16(17(21)18(13)24)11-6-7-14(23)12(19(11)25-15)9-22-10-4-2-1-3-5-10/h1-5,8-9,22,24H,6-7H2
InChIKeyInChI1.06PWVSFUXHEKWYBC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1c(Br)cc2oc3c(CCC(=O)\C3=C/Nc4ccccc4)c2c1Br
SMILESCACTVS3.385Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c1Br
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O

250835

PDB entries from 2026-03-18

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