PRD_000282
Summary
| Name: | N-acetyl-L-alpha-aspartyl-L-asparaginyl-N-[(1R)-2-carboxy-1-formylethyl]-L-leucinamide |
| Formula: | C20 H33 N5 O10 |
| Fomular weight: | 503.504 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, ASN, LEU, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000132 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-asparaginyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-acetamido-4-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-oxidanylidene-butanoic 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)CC(=O)N)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H33N5O10/c1-9(2)4-12(18(33)23-11(8-26)5-16(29)30)24-19(34)13(6-15(21)28)25-20(35)14(7-17(31)32)22-10(3)27/h9,11-14,26H,4-8H2,1-3H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | UJXHTAXMQAEXBT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=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)C[CH](NC(=O)[CH](CC(N)=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[C@@H](C(=O)N[C@@H](CC(=O)O)CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CC(=O)O)CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C |
