OIS
Summary
| Name: | (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3 -((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE |
| Synonyms: | OXIMINOARYLSULFONAMIDE |
| Formula: | C34 H46 N6 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 698.896 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-N-{(1S,2R)-1-benzyl-2-hydroxy-3-[({4-[(E)-(hydroxyimino)methyl]phenyl}sulfonyl)(2-methylpropyl)amino]propyl}-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(\C=N\O)cc1)N(CC(C)C)CC(O)C(NC(=O)C(N2C(=O)N(CC2)Cc3nc(sc3)C)C(C)C)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)/C=N/O |
| SMILES | CACTVS | 3.341 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)C=NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1nc(cs1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](C[N@](CC(C)C)S(=O)(=O)c4ccc(cc4)\C=N\O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1nc(cs1)CN2CCN(C2=O)C(C(C)C)C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)C=NO)O |
| InChI | InChI | 1.03 | InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1 |
| InChIKey | InChI | 1.03 | PJLSJXTZOMOVBI-KKWNBLJUSA-N |
