| PDB CCD ID: | ZY4 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C29 H38 N4 O6 S |
| InChI: | InChI=1S/C29H38N4O6S/c1-3-33-18-21-11-14-40(37,38)32(2)24-16-22(17-25(33)27(21)24)28(34)31-26(15-20-7-5-4-6-8-20)29(35,36)19-30-23-9-12-39-13-10-23/h4-8,16-18,23,26,30,35-36H,3,9-15,19H2,1-2H3,(H,31,34)/t26-/m0/s1 |
| InChIKey: | LMEDJLLRHRUTJN-SANMLTNESA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.6.1 | CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNC5CCOCC5)(O)O | | CACTVS 3.352 | CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)C(O)(O)CNC5CCOCC5 | | ACDLabs 10.04 | O=C(NC(Cc1ccccc1)C(O)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)S(=O)(=O)CC4)c5)CC | | OpenEye OEToolkits 1.6.1 | CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)C(CNC5CCOCC5)(O)O | | CACTVS 3.352 | CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(O)CNC5CCOCC5 |
|
| Name: | N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE |
| ZINC: | ZINC000038998945 |
