UBU/PRD_000985
N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-N-ETHYL-L-LEUCINAMIDE
| Created: | 2011-08-03 |
| Last modified: | 2011-08-03 |
UBU/PRD_000985 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3T8F.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 54 |
| Chiral Atom Count | 1 |
| Bond Count | 54 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-N-ETHYL-L-LEUCINAMIDE |
| Systematic Name (OpenEye OEToolkits) | N-[(2S)-1-(ethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
| Formula | C17 H28 N3 O5 P |
| Molecular Weight | 385.395 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| SMILES | CACTVS | 3.370 | CCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| Canonical SMILES | CACTVS | 3.370 | CCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | CCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| InChI | InChI | 1.03 | InChI=1S/C17H28N3O5P/c1-4-18-16(21)15(10-13(2)3)20-26(23,24)12-19-17(22)25-11-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H,18,21)(H,19,22)(H2,20,23,24)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | AYDYEZVQGYFZKJ-HNNXBMFYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 57411965 |
| ChEMBL | CHEMBL2219861 |
