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SummaryGeometryRelated PDB entries

OB8

Summary
Name:(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C30 H27 N O5 S
Formal charge:0
Formula weight:513.604 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(O)ccc(c1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(N(CC)c5ccc6c(c5)cccc6)=O
InChIInChI1.03InChI=1S/C30H27NO5S/c1-2-31(23-12-7-19-5-3-4-6-22(19)17-23)37(34,35)27-18-26-28(20-8-13-24(32)14-9-20)29(30(27)36-26)21-10-15-25(33)16-11-21/h3-17,26-27,30,32-33H,2,18H2,1H3/t26-,27+,30+/m0/s1
InChIKeyInChI1.03NWFALEHEZQFOMU-PVTPYKNESA-N
SMILES_CANONICALCACTVS3.385CCN(c1ccc2ccccc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILESCACTVS3.385CCN(c1ccc2ccccc2c1)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN(c1ccc2ccccc2c1)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
SMILESOpenEye OEToolkits1.9.2CCN(c1ccc2ccccc2c1)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O

224931

數據於2024-09-11公開中

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