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SummaryGeometryRelated PDB entries

OD9

Summary
Name:(1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:C26 H23 N O8 S
Formal charge:0
Formula weight:509.528 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]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]methyl]phenyl]methyl]-4,5-bis(oxidanyl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(NCc1ccc(Cc2ccc(O)c(O)c2)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
InChIInChI1.03InChI=1S/C26H23NO8S/c28-20-7-5-17(10-22(20)30)9-15-1-3-16(4-2-15)14-27-36(34,35)26-13-25(33)24(32)12-19(26)18-6-8-21(29)23(31)11-18/h1-8,10-13,27-33H,9,14H2
InChIKeyInChI1.03MJBOUCYGTWUCAO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2)cc1O
SMILESCACTVS3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2)cc1O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O

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PDB entries from 2024-07-10

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