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SummaryGeometryRelated PDB entries

OB5

Summary
Name:(1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C27 H27 N O6 S
Formal charge:0
Formula weight:493.571 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits1.9.2(1R,4R,5S)-N-ethyl-2,3-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5c(ccc(C=1C3CC(C(C=1c2ccc(cc2)O)O3)S(=O)(N(c4ccc(cc4)OC)CC)=O)c5)O
InChIInChI1.03InChI=1S/C27H27NO6S/c1-3-28(19-8-14-22(33-2)15-9-19)35(31,32)24-16-23-25(17-4-10-20(29)11-5-17)26(27(24)34-23)18-6-12-21(30)13-7-18/h4-15,23-24,27,29-30H,3,16H2,1-2H3/t23-,24+,27+/m1/s1
InChIKeyInChI1.03DGXXRQNAGODTPD-DXBVXKBHSA-N
SMILES_CANONICALCACTVS3.385CCN(c1ccc(OC)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILESCACTVS3.385CCN(c1ccc(OC)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN(c1ccc(cc1)OC)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
SMILESOpenEye OEToolkits1.9.2CCN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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PDB entries from 2026-02-04

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