PRD_000333
Summary
| Name: | Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide |
| Synonyms: | ZPACK |
| Formula: | C21 H23 Cl N2 O4 |
| Formal charge: | 0 |
| Fomular weight: | 402.871 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, PHE, ALA, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000291 |
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.0 | phenylmethyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | YAWCSFNDFRSZKD-YJBOKZPZSA-N |
