PDBj Mine: Chemie - 803 - LOVASTATIN (original) (raw)
Summary
| Name: | LOVASTATIN |
|---|---|
| Synonyms: | MK-803 LOVALIP; MEVACOR |
| Formula: | C24 H36 O5 |
| Formal charge: | 0 |
| Formula weight: | 404.54 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
|---|---|---|
| ACDLabs | 10.04 | (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate |
| OpenEye OEToolkits | 1.5.0 | [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
|---|---|---|---|
| SMILES | ACDLabs | 10.04 | O=C(OC1C3C(=CC(C)C1)C=CC(C3CCC2OC(=O)CC(O)C2)C)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |
| SMILES | CACTVS | 3.341 | CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)O3)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C |
| InChI | InChI | 1.03 | InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | PCZOHLXUXFIOCF-BXMDZJJMSA-N |
235183
PDB entries from 2025-04-23
