Compound MUL
Identifiers
- Canonical SMILES:
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3
- IUPAC name:
(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate - InChi:
InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
- InChiKey:
UURAUHCOJAIIRQ-QGLSALSOSA-N
- SMARTS:
[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#16]-[#6]-[#6](=[#8])-[#8]-[#6@@H]1-[#6]-[#6@@](-[#6])(-[#6]=[#6])-[#6@@H](-[#8])-[#6@H](-[#6])-[#6@@]23-[#6]-[#6]-[#6@@H](-[#6])-[#6@]-1(-[#6])-[#6@@H]-2-[#6](=[#8])-[#6]-[#6]-3
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
656958
CHEMBL1234521
MUL
DB11468
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 1xbp | Aug. 31, 2004 | Schlünzen Frank, Pyetan Erez, Fucini Paola, Yonath Ada, Harms Jörg M.. 2004. Inhibition of peptide bond formation by pleuromutilins: the structure of the 50S ribosomal subunit from Deinococcus radiodurans in complex with tiamulin Molecular Microbiology |
| 3g4s | Feb. 4, 2009 | Gürel Güliz, Blaha Gregor, Moore Peter B., Steitz Thomas A.. 2009. U2504 Determines the Species Specificity of the A-Site Cleft Antibiotics: Journal of Molecular Biology |
| 8cgv | Feb. 6, 2023 | Paternoga Helge, Crowe-McAuliffe Caillan, Bock Lars V., Koller Timm O., Morici Martino, Beckert Bertrand, Myasnikov Alexander G., Grubmüller Helmut, Nováček Jiří, Wilson Daniel N.. 2023. Structural conservation of antibiotic interaction with ribosomes Nature Structural & Molecular Biology |
| 8e41 | Aug. 17, 2022 | No publication |
| 8e42 | Aug. 17, 2022 | No publication |
| 9q6t | Aug. 22, 2025 | No publication |
| 9q6t | Aug. 22, 2025 | No publication |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 493.32 g/mol | |||
| HBA | 6 | |||
| HBD | 1 | |||
| HBA + HBD | ||||
| AlogP | 4.97 | |||
| TPSA | 66.84 | |||
| RB | 9 |