Compound WIN
Identifiers
- Canonical SMILES:
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24
- IUPAC name:
methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate - InChi:
InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
- InChiKey:
IRQXZTBHNKVIRL-GOTQHHPNSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
5281304
CHEMBL509895
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3g71 | Feb. 9, 2009 | Gürel Güliz, Blaha Gregor, Moore Peter B., Steitz Thomas A.. . U2504 Determines the Species Specificity of the A-Site Cleft Antibiotics: Journal of Molecular Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 548.23 g/mol | |||
| HBA | 11 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | 1.15 | |||
| TPSA | 165.89 | |||
| RB | 4 |