MZ6
Summary
| Name: | N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE |
| Formula: | C29 H33 N3 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 567.719 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-3-hydroxybenzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]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)CC)S(=O)(=O)c3ccc4ncsc4c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3 |
| SMILES | CACTVS | 3.341 | CC[CH](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@H](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 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4 |
| InChI | InChI | 1.03 | InChI=1S/C29H33N3O5S2/c1-3-20(2)17-32(39(36,37)24-12-13-25-28(16-24)38-19-30-25)18-27(34)26(14-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)15-22/h4-13,15-16,19-20,26-27,33-34H,3,14,17-18H2,1-2H3,(H,31,35)/t20-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | OIOKJSPMDFSKEA-SQMFLSJESA-N |
