PRD_000357
Summary
| Name: | 3-methyl-L-valyl-L-prolyl-L-isoleucine |
| Formula: | C17 H31 N3 O4 |
| Formal charge: | 0 |
| Fomular weight: | 341.446 |
| Component type: | peptide-like |
| Polymer sequences: | TBG, PRO, ILE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 10.04 | 3-methyl-L-valyl-L-prolyl-L-isoleucine |
| OpenEye OEToolkits | 1.5.0 | (2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)O)C(C)CC)C1N(C(=O)C(N)C(C)(C)C)CCC1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)C(O)=O |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](N)C(C)(C)C)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H31N3O4/c1-6-10(2)12(16(23)24)19-14(21)11-8-7-9-20(11)15(22)13(18)17(3,4)5/h10-13H,6-9,18H2,1-5H3,(H,19,21)(H,23,24)/t10-,11-,12-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | SQVUEHPVMOLXQG-ZDEQEGDKSA-N |
