| PDB CCD ID: | SBQ |
| Number of entries in BioLiP: | 8 |
| Chemical formula: | C20 H21 Cl O8 |
| InChI: | InChI=1S/C20H21ClO8/c1-27-19(26)12-4-2-3-10(7-12)11-5-6-14(13(21)8-11)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1 |
| InChIKey: | PDLRSZVVAYSCAH-JGLNRKDHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | COC(=O)c1cccc(c1)c2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | | CACTVS 3.385 | COC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2 | | CACTVS 3.385 | COC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(Cl)c2 | | OpenEye OEToolkits 2.0.7 | COC(=O)c1cccc(c1)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O |
|
| Name: | methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate |
| ChEMBL: | CHEMBL2058195 |
| ZINC: | ZINC000084713930 |
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