PRD_001052
Summary
| Name: | N-acetyl-L-alpha-aspartyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide |
| Formula: | C18 H28 N4 O9 |
| Fomular weight: | 444.436 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, VAL, ALA, ASA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-acetamido-4-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC(=O)O)C)C(C)C)CC(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H28N4O9/c1-8(2)15(22-17(30)12(6-14(27)28)20-10(4)24)18(31)19-9(3)16(29)21-11(7-23)5-13(25)26/h7-9,11-12,15H,5-6H2,1-4H3,(H,19,31)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t9-,11-,12-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | NRKBWFNLOVIVDJ-AVNXNWIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CC(O)=O)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](CC(O)=O)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](CC(=O)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(CC(=O)O)NC(=O)C |
