PRD_000693
Summary
| Name: | (PHQ)LPA(B27) PEPTIDE |
| Formula: | C26 H40 N4 O6 S |
| Fomular weight: | 536.684 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, LEU, PRO, ALA, B27 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-leucyl-L-prolyl-N-[(2S,3R)-3-hydroxy-1-sulfanylbutan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) 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)C2N(C(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C26H40N4O6S/c1-16(2)13-20(29-26(35)36-14-19-9-6-5-7-10-19)25(34)30-12-8-11-22(30)24(33)27-17(3)23(32)28-21(15-37)18(4)31/h5-7,9-10,16-18,20-22,31,37H,8,11-15H2,1-4H3,(H,27,33)(H,28,32)(H,29,35)/t17-,18+,20-,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | BQJVQSSKIPELOQ-PLSULTGPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@H](CS)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N2CCC[CH]2C(=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)OCc2ccccc2)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)OCc2ccccc2 |
