Structure of PDB 6kki Chain A Binding Site BS01 |
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| Ligand ID | IPT |
| InChI | InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 |
| InChIKey | BPHPUYQFMNQIOC-NXRLNHOXSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | | ACDLabs 10.04 | S(C(C)C)C1OC(C(O)C(O)C1O)CO | | OpenEye OEToolkits 1.5.0 | CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O | | OpenEye OEToolkits 1.5.0 | CC(C)SC1C(C(C(C(O1)CO)O)O)O | | CACTVS 3.341 | CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O |
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| Formula | C9 H18 O5 S |
| Name | 1-methylethyl 1-thio-beta-D-galactopyranoside;
ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
1-methylethyl 1-thio-beta-D-galactoside;
1-methylethyl 1-thio-D-galactoside;
1-methylethyl 1-thio-galactoside |
| ChEMBL | |
| DrugBank | DB01862 |
| ZINC | ZINC000004261913
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| PDB chain | 6kki Chain A Residue 403
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