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SummaryGeometryRelated PDB entries

A1IET

Summary
Name:(2~{R},3~{R})-2-[(2~{S},3~{R})-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one
Formula:C25 H22 O10
Formal charge:0
Formula weight:482.436 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{R},3~{R})-2-[(2~{S},3~{R})-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1
InChIKeyInChI1.06BMLIIPOXVWESJG-KEDVUCMTSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1O)[C@H]2Oc3c(O)cc(cc3[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O
SMILESCACTVS3.385COc1cc(ccc1O)[CH]2Oc3c(O)cc(cc3[CH]2CO)[CH]4Oc5cc(O)cc(O)c5C(=O)[CH]4O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(ccc1O)[C@@H]2[C@H](c3cc(cc(c3O2)O)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
SMILESOpenEye OEToolkits2.0.7COc1cc(ccc1O)C2C(c3cc(cc(c3O2)O)C4C(C(=O)c5c(cc(cc5O4)O)O)O)CO

248335

PDB entries from 2026-01-28

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