PRD_000976
Summary
| Name: | N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-isoleucinamide |
| Formula: | C22 H36 N4 O9 |
| Fomular weight: | 500.543 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, GLU, ILE, ASA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000132 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)CC(=O)O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)CCC(=O)O)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15+,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | KYUFGGNCJRWMDN-DYOXLCOFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(C)=O)C(C)C)C(=O)N[CH](CC(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C |
