PRD_000301
Summary
| Name: | N-(2-oxoethyl)-L-isoleucyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-L-threoninamide |
| Formula: | C21 H36 N4 O10 |
| Fomular weight: | 504.531 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ILE, GLU, THR, 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-threoninamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic 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)C(C)CC)CCC(=O)O)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H36N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h10-11,13-14,17-18,26-27H,5-9H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | UKJANCPUSFCDHJ-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)N[C@@H]([C@@H](C)O)C(=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)N[CH]([CH](C)O)C(=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)N[C@@H]([C@@H](C)O)C(=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)NC(C(C)O)C(=O)NC(CC(=O)O)CO)NC(=O)C |
