PRD_000328
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-L-alaninamide |
| Synonyms: | Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe |
| Formula: | C29 H40 N3 O9 P |
| Formal charge: | 0 |
| Fomular weight: | 605.616 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ALA, ALA, ZPH |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000197 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-alaninamide |
| OpenEye OEToolkits | 1.7.0 | [(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)CC(C)C)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)N[C@@H](CC(C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1)P(=O)(O)OC(Cc2ccccc2)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20-,21-,24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | VWCUANLUSQBJLX-WIHVIGOGSA-N |
