| PDB CCD ID: | AHF |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C35 H40 N2 O9 S |
| InChI: | InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1 |
| InChIKey: | XLJNZONSWKENRP-VABIIVNOSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.341 | CO[CH](O)c1ccc(CN2[CH](COc3ccccc3)[CH](O)[CH](O)[CH](COc4ccccc4)N(Cc5ccc(CO)cc5)[S]2(=O)=O)cc1 | | OpenEye OEToolkits 1.5.0 | COC(c1ccc(cc1)CN2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccc(cc3)CO)COc4ccccc4)O)O)COc5ccccc5)O | | ACDLabs 10.04 | O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccc(cc1)C(O)OC)COc3ccccc3)COc4ccccc4)Cc5ccc(cc5)CO | | OpenEye OEToolkits 1.5.0 | COC(c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccc(cc3)CO)COc4ccccc4)O)O)COc5ccccc5)O | | CACTVS 3.341 | CO[C@H](O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccc(CO)cc5)[S]2(=O)=O)cc1 |
|
| Name: | 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL |
| DrugBank: | DB04042 |
| ZINC: | ZINC000058626840 |
