HBB
Summary
| Name: | N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE |
| Synonyms: | N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-ETHYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE INHIBITOR 3 |
| Formula: | C30 H43 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 573.744 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(2R)-2-hydroxy-2-[(8S,11S)-8-(1-methylethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}-N-(3-methylbutyl)benzenesulfonamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2R)-2-[(3S,6S)-5,8-dioxo-6-propan-2-yl-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]-N-(3-methylbutyl)benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1)N(CCC(C)C)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3 |
| SMILES | CACTVS | 3.341 | CC(C)CCN(C[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CC[N@@](C[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCN(CC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)C(C)C)O)S(=O)(=O)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1 |
| InChIKey | InChI | 1.03 | WRUVOSYKHXGAQN-GKRYNVPLSA-N |
