Structure of PDB 5l2k Chain A Binding Site BS01 |
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| Ligand ID | 70E |
| InChI | InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1 |
| InChIKey | YOCZDGRJDQLKHW-GWLFWXKWSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.5 | CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | | OpenEye OEToolkits 2.0.5 | CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O | | CACTVS 3.385 | CCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O | | CACTVS 3.385 | CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | | ACDLabs 12.01 | C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O |
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| Formula | C42 H82 O8 |
| Name | 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose;
C36 |
| ChEMBL | GLUCOSE MONOMYCOLATE; C36 GMM |
| DrugBank | |
| ZINC | |
| PDB chain | 5l2k Chain E Residue 303
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