PRD_001241
Summary
| Name: | (BOC)LPA(B27) PEPTIDE |
| Formula: | C23 H42 N4 O6 S |
| Fomular weight: | 502.668 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, LEU, PRO, ALA, B27 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-L-leucyl-L-prolyl-N-[(2S,3R)-3-hydroxy-1-sulfanylbutan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[(2S)-4-methyl-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-sulfanyl-butan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(O)C)CS)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)CC(C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C23H42N4O6S/c1-13(2)11-16(26-22(32)33-23(5,6)7)21(31)27-10-8-9-18(27)20(30)24-14(3)19(29)25-17(12-34)15(4)28/h13-18,28,34H,8-12H2,1-7H3,(H,24,30)(H,25,29)(H,26,32)/t14-,15+,16-,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | RVRJMSDMTZBYPZ-RZFLPCETSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CS)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](C)C(=O)N[CH](CS)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CS)C(C)O)NC(=O)OC(C)(C)C |
