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SummaryGeometryRelated PDB entries

7EI

Summary
Name:(1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C34 H37 F3 N2 O6 S
Formal charge:0
Formula weight:658.728 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits2.0.7(1~{R},2~{S},4~{R})-5-(4-hydroxyphenyl)-~{N}-(4-methoxyphenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
InChIInChI1.03InChI=1S/C34H37F3N2O6S/c1-43-27-15-9-25(10-16-27)39(22-34(35,36)37)46(41,42)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-28(14-8-24)44-20-19-38-17-3-2-4-18-38/h5-16,29-30,33,40H,2-4,17-22H2,1H3/t29-,30+,33+/m1/s1
InChIKeyInChI1.03DTMWTIIYQBRXHW-ROCBYOHGSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCN6CCCCC6)cc5
SMILESCACTVS3.385COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(OCCN6CCCCC6)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O

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PDB entries from 2026-03-25

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