PRD_000308
Summary
| Name: | methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate |
| Formula: | C28 H48 N4 O5 |
| Formal charge: | 0 |
| Fomular weight: | 520.705 |
| Component type: | peptide-like |
| Polymer sequences: | GKL, ILE, 0A9 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate |
| OpenEye OEToolkits | 1.7.0 | methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-azanyl-2-hydroxy-5-methyl-hexyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(NC(=O)C(NC(=O)C(NCC(O)C(N)CC(C)C)C(C)C)C(C)CC)Cc1ccccc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](NC[CH](O)[CH](N)CC(C)C)C(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(C(C)C)NCC(C(CC(C)C)N)O |
| InChI | InChI | 1.03 | InChI=1S/C28H48N4O5/c1-8-19(6)25(27(35)31-22(28(36)37-7)15-20-12-10-9-11-13-20)32-26(34)24(18(4)5)30-16-23(33)21(29)14-17(2)3/h9-13,17-19,21-25,30,33H,8,14-16,29H2,1-7H3,(H,31,35)(H,32,34)/t19-,21-,22-,23-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | JAELWYBMQVXTOC-ACUVNOOJSA-N |
