PRD_000300
Summary
| Name: | N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-L-prolinamide |
| Formula: | C22 H36 N4 O9 |
| Fomular weight: | 500.543 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ILE, GLU, PRO, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000132 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(=O)O)CO)C1N(C(=O)C(NC(=O)C(NC(=O)C)C(C)CC)CCC(=O)O)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C22H36N4O9/c1-4-12(2)19(23-13(3)28)21(34)25-15(7-8-17(29)30)22(35)26-9-5-6-16(26)20(33)24-14(11-27)10-18(31)32/h12,14-16,19,27H,4-11H2,1-3H3,(H,23,28)(H,24,33)(H,25,34)(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | PVWTUNXNGPHAOM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)CO)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)CO)NC(=O)C |
