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SummaryGeometryRelated PDB entries

A1AHO

Summary
Name:(1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C29 H29 N O6 S
Formal charge:0
Formula weight:519.609 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits2.0.7(1~{S},2~{R},4~{S})-~{N}-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-~{N}-(4-methoxyphenyl)-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(CC1CC1)c1ccc(OC)cc1
InChIInChI1.06InChI=1S/C29H29NO6S/c1-35-24-14-8-21(9-15-24)30(17-18-2-3-18)37(33,34)26-16-25-27(19-4-10-22(31)11-5-19)28(29(26)36-25)20-6-12-23(32)13-7-20/h4-15,18,25-26,29,31-32H,2-3,16-17H2,1H3/t25-,26+,29+/m0/s1
InChIKeyInChI1.06VEBABUQGMLEWKT-IWVFXYMLSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)N(CC2CC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILESCACTVS3.385COc1ccc(cc1)N(CC2CC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1)N(CC2CC2)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)N(CC2CC2)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O

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건을2024-07-10부터공개중

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