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SummaryGeometryRelated PDB entries

IOQ

Summary
Name:2',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
Synonyms:2',7'-Dichlorofluorescein
Formula:C20 H10 Cl2 O5
Formal charge:0
Formula weight:401.196 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
InChIKeyInChI1.06VFNKZQNIXUFLBC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cc2Oc3cc(O)c(Cl)cc3[C@@]4(OC(=O)c5ccccc45)c2cc1Cl
SMILESCACTVS3.385Oc1cc2Oc3cc(O)c(Cl)cc3[C]4(OC(=O)c5ccccc45)c2cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)Cl)O)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)Cl)O)Cl

223532

PDB entries from 2024-08-07

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