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A0B

Summary
Name:Phloxine B
Synonyms:Cyanosine
Formula:C20 H3 Br4 Cl4 O5
Formal charge:-1
Formula weight:784.663 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62,4,5,7-tetrakis(bromanyl)-9-[2-carboxy-3,4,5,6-tetrakis(chloranyl)phenyl]-6-oxidanylidene-xanthen-3-olate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1
InChIKeyInChI1.03RIVZUHBWXRGVOG-UHFFFAOYSA-M
SMILES_CANONICALCACTVS3.385OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
SMILESCACTVS3.385OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br
SMILESOpenEye OEToolkits2.0.6c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br

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PDB entries from 2024-09-11

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