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SummaryGeometryRelated PDB entries

H9R

Summary
Name:2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
Formula:C21 H20 O11
Formal charge:0
Formula weight:448.377 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[3,4-bis(oxidanyl)phenyl]-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
InChIKeyInChI1.03ODBRNZZJSYPIDI-VJXVFPJBSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O2)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)O2)O)O

221051

PDB entries from 2024-06-12

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