Structure of PDB 4ftw Chain A Binding Site BS02 |
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| Ligand ID | 3CM |
| InChI | InChI=1S/C21H38O11/c22-9-12-14(24)15(25)17(27)21(30-12)32-19-13(10-23)31-20(18(28)16(19)26)29-8-4-7-11-5-2-1-3-6-11/h11-28H,1-10H2/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1 |
| InChIKey | FDBLAHXBTQUZSM-ZESVGKPKSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O(CCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO | | OpenEye OEToolkits 1.7.0 | C1CCC(CC1)CCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O | | OpenEye OEToolkits 1.7.0 | C1CCC(CC1)CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O | | CACTVS 3.370 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O | | CACTVS 3.370 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O |
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| Formula | C21 H38 O11 |
| Name | 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
CYMAL-3 |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058638358
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| PDB chain | 4ftw Chain A Residue 302
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