PRD_001217
Summary
| Name: | N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form) |
| Synonyms: | Tosyllysine Chloromethyl Ketone (Bound Form) |
| Formula: | C14 H23 Cl N2 O3 S |
| Formal charge: | 0 |
| Fomular weight: | 334.862 |
| Component type: | peptide-like |
| Polymer sequences: | TSU, LYJ, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S,3S)-7-azanyl-1-chloranyl-2-oxidanyl-heptan-3-yl]-4-methyl-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C |
| InChI | InChI | 1.03 | InChI=1S/C14H23ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13-14,17-18H,2-4,9-10,16H2,1H3/t13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | HBYAITRXPLQDLO-UONOGXRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)[C@H](O)CCl |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCCN)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)[C@@H](CCl)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(CCl)O |
