PRD_002237
Summary
| Name: | |
| Formula: | C38 H57 N5 O7 S |
| Fomular weight: | 727.953 |
| Component type: | peptide-like |
| Polymer sequences: | APP, DIL, 55N, BB9, 55P |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (2~{R},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-4-methyl-3-[methyl-[(2~{R},3~{R})-3-methyl-2-[[(2~{S})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-2-methyl-5-phenyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H57N5O7S/c1-9-24(4)33(41-35(46)30-17-13-14-18-42(30)7)37(47)43(8)31(23(2)3)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H,39,45)(H,41,46)(H,48,49)/t24-,25-,28-,30+,31-,32-,33-/m1/s1 |
| InChIKey | InChI | 1.06 | POBZYODNVHQLFG-ZSNLZOIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@@H](C)C(O)=O)Cc3ccccc3)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N(C)[CH](C[CH](OC(C)=O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccccc3)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](C)[C@H](C(=O)N(C)[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccccc2)C[C@@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@@H]3CCCCN3C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(=O)N(C)C(CC(c1nc(cs1)C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C |
