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SummaryGeometryRelated PDB entries

L84

Summary
Name:(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-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(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]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-(3-piperidin-1-ylpropoxy)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(OCCCN2CCCCC2)cc1
InChIInChI1.03InChI=1S/C34H37F3N2O6S/c35-34(36,37)22-39(25-9-15-28(16-10-25)44-20-4-19-38-17-2-1-3-18-38)46(42,43)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-27(41)14-8-24/h5-16,29-30,33,40-41H,1-4,17-22H2/t29-,30+,33+/m0/s1
InChIKeyInChI1.03JOYBDOPCMKMEKG-AARCXHMLSA-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(OCCCN5CCCCC5)cc4)c6ccc(O)cc6
SMILESCACTVS3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCCN5CCCCC5)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)OCCCN5CCCCC5)c6ccc(cc6)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O)O

222415

數據於2024-07-10公開中

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