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SummaryGeometryRelated PDB entries

O8F

Summary
Name:(1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O10 S2
Formal charge:0
Formula weight:559.565 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
OpenEye OEToolkits2.0.72-[3,4-bis(oxidanyl)phenyl]-~{N}-[[4-[3,4-bis(oxidanyl)phenyl]sulfonylphenyl]methyl]-4,5-bis(oxidanyl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
InChIInChI1.03InChI=1S/C25H21NO10S2/c27-19-7-3-15(9-21(19)29)18-11-23(31)24(32)12-25(18)38(35,36)26-13-14-1-4-16(5-2-14)37(33,34)17-6-8-20(28)22(30)10-17/h1-12,26-32H,13H2
InChIKeyInChI1.03NNIYBSBWFCKKLS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1O)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILESCACTVS3.385Oc1ccc(cc1O)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CNS(=O)(=O)c2cc(c(cc2c3ccc(c(c3)O)O)O)O)S(=O)(=O)c4ccc(c(c4)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CNS(=O)(=O)c2cc(c(cc2c3ccc(c(c3)O)O)O)O)S(=O)(=O)c4ccc(c(c4)O)O

225946

PDB entries from 2024-10-09

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