PRD_000338
N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide
| Created: | 2012-04-30 |
| Last modified: | 2023-09-20 |
PRD_000338 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 1X3Z.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 60 |
| Chiral Atom Count | 3 |
| Bond Count | 60 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide |
| Systematic Name (OpenEye OEToolkits) | (3S)-5-fluoranyl-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxidanylidene-pentanoic acid |
| Formula | C21 H28 F N3 O7 |
| Molecular Weight | 453.461 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C)CC(=O)O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)CF |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)OCc1ccccc1 |
| Canonical SMILES | CACTVS | 3.370 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28) |
| InChIKey | InChI | 1.03 | SUUHZYLYARUNIA-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 5497171 |
| ChEMBL | CHEMBL205821 |
