PRD_000422
Summary
| Name: | Ac-Asp-Glu-Val-Asp-Aldehyde |
| Formula: | C20 H32 N4 O11 |
| Fomular weight: | 504.488 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, GLU, VAL, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H32N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h9,11-13,17,25H,4-8H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | RVYBZDAJEFLRMC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC(=O)O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C |
