7FP
4-(acetylamino)phenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Created: | 2016-10-18 |
Last modified: | 2017-01-18 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 58 |
Chiral Atom Count | 3 |
Bond Count | 62 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | 4-(acetylamino)phenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate |
Systematic Name (OpenEye OEToolkits) | (4-acetamidophenyl) (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate |
Formula | C26 H23 N O7 S |
Molecular Weight | 493.528 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1(=C(C2C(CC1O2)S(Oc3ccc(NC(=O)C)cc3)(=O)=O)c4ccc(cc4)O)c5ccc(cc5)O |
SMILES | CACTVS | 3.385 | CC(=O)Nc1ccc(O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5)cc1 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)Nc1ccc(cc1)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O |
Canonical SMILES | CACTVS | 3.385 | CC(=O)Nc1ccc(O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5)cc1 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)Nc1ccc(cc1)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O |
InChI | InChI | 1.03 | InChI=1S/C26H23NO7S/c1-15(28)27-18-6-12-21(13-7-18)34-35(31,32)23-14-22-24(16-2-8-19(29)9-3-16)25(26(23)33-22)17-4-10-20(30)11-5-17/h2-13,22-23,26,29-30H,14H2,1H3,(H,27,28)/t22-,23+,26+/m0/s1 |
InChIKey | InChI | 1.03 | MNNBNPWDCGOXMP-PPJWLVRDSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 123133797 |