PRD_001053
Summary
| Name: | N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide |
| Synonyms: | Z-Gly-Gly-Phe-Chloromethyl ketone (bound form) |
| Formula: | C22 H26 Cl N3 O5 |
| Formal charge: | 0 |
| Fomular weight: | 447.912 |
| Component type: | NON-POLYMER |
| Polymer sequences: | PHQ, GLY, GLY, HPH, 0QE |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Description: | The chlorormethyl ketone inhibitor linked to the protein through two covalent bonds with the active site serine and histidine |
| Families: | FAM_000202 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[2-[[2-[[(2S,3R)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(O)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C22H26ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-19,27H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | WLEADEPGUSFGIL-OALUTQOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.385 | O[CH](CCl)[CH](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
