Structure of PDB 4ovw Chain A Binding Site BS01 |
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| Ligand ID | IN1 |
| InChI | InChI=1S/C13H24O10/c1-2-8(15)22-6-13(19,20)3-4-21-12-11(18)10(17)9(16)7(5-14)23-12/h7,9-12,14,16-20H,2-6H2,1H3/t7-,9-,10+,11-,12-/m1/s1 |
| InChIKey | LNJDDDXXDSOXEJ-DVYMNCLGSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CCC(=O)OCC(CCOC1C(C(C(C(O1)CO)O)O)O)(O)O | | OpenEye OEToolkits 1.5.0 | CCC(=O)OCC(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(O)O | | CACTVS 3.341 | CCC(=O)OCC(O)(O)CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O | | ACDLabs 10.04 | O=C(OCC(O)(O)CCOC1OC(C(O)C(O)C1O)CO)CC | | CACTVS 3.341 | CCC(=O)OCC(O)(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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| Formula | C13 H24 O10 |
| Name | 4-(beta-D-glucopyranosyloxy)-2,2-dihydroxybutyl propanoate;
PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-METHYLPROPYL ESTER;
4-(beta-D-glucosyloxy)-2,2-dihydroxybutyl propanoate;
4-(D-glucosyloxy)-2,2-dihydroxybutyl propanoate;
4-(glucosyloxy)-2,2-dihydroxybutyl propanoate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000005964775
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| PDB chain | 4ovw Chain A Residue 801
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