PRD_002391
Summary
| Name: | covalently bound calpain inhibitor II |
| Formula: | C19 H37 N3 O4 S |
| Fomular weight: | 403.58 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, LEU, UXS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-acetamido-4-methyl-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-methylsulfanyl-1-oxidanyl-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H37N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h12-13,15-17,23H,7-11H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | LDYZXCKXQNCXOP-ULQDDVLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O |
| SMILES | CACTVS | 3.385 | CSCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)CO)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCSC)CO)NC(=O)C |
