ZY4
Summary
| 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 |
| Formula: | C29 H38 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 570.7 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(Cc1ccccc1)C(O)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)S(=O)(=O)CC4)c5)CC |
| SMILES_CANONICAL | CACTVS | 3.352 | CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(O)CNC5CCOCC5 |
| SMILES | CACTVS | 3.352 | CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)C(O)(O)CNC5CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)C(CNC5CCOCC5)(O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNC5CCOCC5)(O)O |
| InChI | InChI | 1.03 | 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 | InChI | 1.03 | LMEDJLLRHRUTJN-SANMLTNESA-N |
