PRD_000295
Summary
| Name: | GLU-VAL-DEHYDROXYMETHYLASPARTIC ACID INHIBITOR |
| Formula: | C23 H30 Cl N3 O9 |
| Fomular weight: | 527.952 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, GLU, VAL, ASP, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000150 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(2S)-1-carboxy-4-chloro-3-oxobutan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S)-1-[[(3S)-5-chloranyl-1-oxidanyl-1,4-bis(oxidanylidene)pentan-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-(phenylmethoxycarbonylamino)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCC(=O)O)C(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H30ClN3O9/c1-13(2)20(22(34)25-16(10-19(31)32)17(28)11-24)27-21(33)15(8-9-18(29)30)26-23(35)36-12-14-6-4-3-5-7-14/h3-7,13,15-16,20H,8-12H2,1-2H3,(H,25,34)(H,26,35)(H,27,33)(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | STYFZSDJMOBBQJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CCl |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](CC(O)=O)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CCC(=O)O)NC(=O)OCc1ccccc1 |
