PRD_000987
Summary
| Name: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine |
| Formula: | C20 H32 N3 O7 P |
| Formal charge: | 0 |
| Fomular weight: | 457.458 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, PGL, LEU, VAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001022 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine |
| OpenEye OEToolkits | 1.7.2 | (2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H32N3O7P/c1-13(2)10-16(18(24)22-17(14(3)4)19(25)26)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | VYQPALSHFDHUJW-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O |
