PRD_000252
Summary
| Name: | Ac-Tyr-Val-Ala-Asp-Aldehyde |
| Formula: | C23 H32 N4 O8 |
| Fomular weight: | 492.522 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, TYR, VAL, ALA, ASA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000125 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-tyrosyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(C=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32) |
| InChIKey | InChI | 1.03 | LPIARALSGDVZEP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C |
