PRD_001062
Summary
| Name: | peptide inhibitor, syc8 |
| Formula: | C28 H38 N4 O6 |
| Fomular weight: | 526.625 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, LEU, PHE, 1HD |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R)-1-(acetylamino)-3-hydroxypropan-2-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-acetamido-3-oxidanyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CO)C |
| InChI | InChI | 1.03 | InChI=1S/C28H38N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,19,23-25,33H,14-18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37) |
| InChIKey | InChI | 1.03 | VROYXKORFBGZNY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)CNC(C)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)CNC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)C)CO)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(CNC(=O)C)CO)NC(=O)OCc2ccccc2 |
