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Ligand Download |
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| Ligand Name: 1-methylethyl 1-thio-beta-D-galactopyranoside | ||
| HET ID: IPT | PubChem: 656894 | |
| DrugBank: DB01862 | ChEMBL: CHEMBL1233651 | |
| Canonical SMILES: OC[C@H]1O[C@@H](SC(C)C)[C@@H]([C@H]([C@H]1O)O)O | ||
| Standard 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 | ||
| Molecular Formula: C9H18O5S | Mol. Weight: 238.30122 | Heavy Atoms: 15 |
| Charge: 0 | Is Chiral: True | logP: -1.0721 |
| HBD: 4 | HBA: 6 | TPSA: 115.45 |
| #Bonds: 20 | #Rotatable Bonds: 3 | Shape Complexity: 1.0 |
| Stereocomplexity: 0.5555556 | ||