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SummaryGeometryRelated PDB entries

OB6

Summary
Name:(1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C26 H24 Cl N O5 S
Formal charge:0
Formula weight:497.99 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)O)O4)S(=O)(N(c5ccc(cc5)Cl)CC)=O)O
InChIInChI1.03InChI=1S/C26H24ClNO5S/c1-2-28(19-9-7-18(27)8-10-19)34(31,32)23-15-22-24(16-3-11-20(29)12-4-16)25(26(23)33-22)17-5-13-21(30)14-6-17/h3-14,22-23,26,29-30H,2,15H2,1H3/t22-,23+,26+/m0/s1
InChIKeyInChI1.03NQOVQKVPQWLWNF-PPJWLVRDSA-N
SMILES_CANONICALCACTVS3.385CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILESCACTVS3.385CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN(c1ccc(cc1)Cl)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)Cl)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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PDB entries from 2024-09-11

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