PRD_000390
Summary
| Name: | N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide |
| Formula: | C19 H40 B N4 O6 |
| Formal charge: | 1 |
| Fomular weight: | 431.355 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, ALA, VAL, MJS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000259 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide |
| OpenEye OEToolkits | 1.5.0 | [(5R)-5-(hydroxy-methoxy-boranyl)-5-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)OC)CCCC[NH3+])C(NC(=O)C(NC(=O)OC(C)(C)C)C)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COB(O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C |
| SMILES | CACTVS | 3.341 | COB(O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OC |
| InChI | InChI | 1.03 | InChI=1S/C19H39BN4O6/c1-12(2)15(17(26)23-14(20(28)29-7)10-8-9-11-21)24-16(25)13(3)22-18(27)30-19(4,5)6/h12-15,28H,8-11,21H2,1-7H3,(H,22,27)(H,23,26)(H,24,25)/p+1/t13-,14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | OTTITSSTTJGNLR-KKUMJFAQSA-O |
