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SummaryGeometryRelated PDB entries

A1JSP

Summary
Name:[(1~{S})-6'-methoxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
Formula:C21 H15 O8 P
Formal charge:0
Formula weight:426.313 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(1~{S})-6'-methoxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/t21-/m0/s1
InChIKeyInChI1.06QWBZNOKUBXSLRE-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C@@]24OC(=O)c5ccccc45)c1
SMILESCACTVS3.385COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C]24OC(=O)c5ccccc45)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc2c(c1)Oc3cc(ccc3[C@]24c5ccccc5C(=O)O4)OP(=O)(O)O
SMILESOpenEye OEToolkits2.0.7COc1ccc2c(c1)Oc3cc(ccc3C24c5ccccc5C(=O)O4)OP(=O)(O)O

250835

PDB entries from 2026-03-18

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