|
| Ligand ID | 7FP |
| InChI | 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 | MNNBNPWDCGOXMP-PPJWLVRDSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CC(=O)Nc1ccc(cc1)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O | | 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 | | ACDLabs 12.01 | C1(=C(C2C(CC1O2)S(Oc3ccc(NC(=O)C)cc3)(=O)=O)c4ccc(cc4)O)c5ccc(cc5)O | | CACTVS 3.385 | CC(=O)Nc1ccc(O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5)cc1 | | 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 |
|
| Formula | C26 H23 N O7 S |
| Name | 4-(acetylamino)phenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584905403
|
| PDB chain | 5tmw Chain B Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
