MZ8
Summary
| Name: | N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE |
| Formula: | C28 H31 N3 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 553.693 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-hydroxybenzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R)-4-(1,3-benzothiazol-6-ylsulfonyl-(2-methylpropyl)amino)-3-hydroxy-1-phenyl-butan-2-yl]-3-hydroxy-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3 |
| SMILES | CACTVS | 3.341 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4 |
| InChI | InChI | 1.03 | InChI=1S/C28H31N3O5S2/c1-19(2)16-31(38(35,36)23-11-12-24-27(15-23)37-18-29-24)17-26(33)25(13-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)14-21/h3-12,14-15,18-19,25-26,32-33H,13,16-17H2,1-2H3,(H,30,34)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | MQZZULHKSPXDHA-IZZNHLLZSA-N |
