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SummaryGeometryRelated PDB entries

O8O

Summary
Name:(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
Formula:C25 H19 N O10 S2
Formal charge:0
Formula weight:557.549 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
OpenEye OEToolkits2.0.76-[[4-[3,4-bis(oxidanyl)phenyl]sulfonylphenyl]methyl]-5,5-bis(oxidanylidene)benzo[c][1,2]benzothiazine-2,3,8,9-tetrol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
InChIInChI1.03InChI=1S/C25H19NO10S2/c27-19-6-5-15(7-20(19)28)37(33,34)14-3-1-13(2-4-14)12-26-18-10-23(31)21(29)8-16(18)17-9-22(30)24(32)11-25(17)38(26,35)36/h1-11,27-32H,12H2
InChIKeyInChI1.03BAXWNPHATMCEIN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
SMILESCACTVS3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O

225946

PDB entries from 2024-10-09

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