PRD_000984
Summary
| Name: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine |
| Formula: | C21 H34 N3 O7 P |
| Formal charge: | 0 |
| Fomular weight: | 471.484 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, PGL, LEU, ILE |
| 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-isoleucine |
| OpenEye OEToolkits | 1.7.2 | (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic 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)CC |
| InChI | InChI | 1.03 | InChI=1S/C21H34N3O7P/c1-5-15(4)18(20(26)27)23-19(25)17(11-14(2)3)24-32(29,30)13-22-21(28)31-12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t15-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | WXJWRPSIWAFMIG-SZMVWBNQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
