PRD_000797
Summary
| Name: | (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid |
| Formula: | C15 H26 N2 O6 |
| Formal charge: | 0 |
| Fomular weight: | 330.377 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, AN8 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]nonanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCCCCCC)C(NC(=O)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H26N2O6/c1-3-4-5-6-7-8-11(15(22)23)17-14(21)12(9-13(19)20)16-10(2)18/h11-12H,3-9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | IRKQLRPKWIMPEM-RYUDHWBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CCCCCCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C |
