PRD_000392
Summary
| Name: | N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide |
| Formula: | C32 H57 N7 O6 S2 |
| Formal charge: | 0 |
| Fomular weight: | 699.968 |
| Component type: | peptide-like |
| Polymer sequences: | MAS, PHE, LMF, STA, DCI |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000288 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(3S,4S)-3-hydroxy-6-methyl-1-{[(2S)-2-methylbutyl]amino}-1-oxoheptan-4-yl]-N~6~-(methylcarbamothioyl)-L-lysinamide |
| OpenEye OEToolkits | 1.7.0 | (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenyl-propanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)CC)CC(O)C(NC(=O)C(NC(=O)C(NS(=O)(=O)N(C)C)Cc1ccccc1)CCCCNC(=S)NC)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N(C)C |
| SMILES | CACTVS | 3.370 | CC[CH](C)CNC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCCCNC(=S)NC)NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@H](C)CNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)CNC(=O)CC(C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | GBPRCFWBWHGSJH-BLVAWXTGSA-N |
