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SummaryGeometryRelated PDB entries

7AI

Summary
Name:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C33 H35 F3 N2 O6 S
Formal charge:0
Formula weight:644.701 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{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~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-~{N}-[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(O)cc1)N(CC(F)(F)F)c1ccc(OCCN2CCCCC2)cc1
InChIInChI1.03InChI=1S/C33H35F3N2O6S/c34-33(35,36)21-38(24-8-14-27(15-9-24)43-19-18-37-16-2-1-3-17-37)45(41,42)29-20-28-30(22-4-10-25(39)11-5-22)31(32(29)44-28)23-6-12-26(40)13-7-23/h4-15,28-29,32,39-40H,1-3,16-21H2/t28-,29+,32+/m0/s1
InChIKeyInChI1.03UFQQFHXFROTTFP-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(OCCN5CCCCC5)cc4)c6ccc(O)cc6
SMILESCACTVS3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O

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PDB entries from 2024-07-10

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