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SummaryGeometryRelated PDB entries

7OI

Summary
Name:(1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C33 H28 F3 N O6 S
Formal charge:0
Formula weight:623.639 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits2.0.7(1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-~{N}-(4-phenylmethoxyphenyl)-~{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(O)cc1)N(CC(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI1.03InChI=1S/C33H28F3NO6S/c34-33(35,36)20-37(24-10-16-27(17-11-24)42-19-21-4-2-1-3-5-21)44(40,41)29-18-28-30(22-6-12-25(38)13-7-22)31(32(29)43-28)23-8-14-26(39)15-9-23/h1-17,28-29,32,38-39H,18-20H2/t28-,29+,32+/m0/s1
InChIKeyInChI1.03PSRAECSNIYRUSM-NPLMNSEMSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCc5ccccc5)cc4)c6ccc(O)cc6
SMILESCACTVS3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCc5ccccc5)cc4)c6ccc(O)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)COc2ccc(cc2)N(CC(F)(F)F)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)COc2ccc(cc2)N(CC(F)(F)F)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O

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PDB entries from 2026-01-21

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