Ligand |
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| Ligand Name: 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE | ||
| HET ID: LAM | PubChem: 131704265 | |
| DrugBank: DB03990 | ChEMBL: - | |
| Canonical SMILES: OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | ||
| Standard InChI: InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11?,12-,13-,14?,15-,16+,17-,18?,19-,20?,21+,22?,23+,24+/m1/s1 | ||
| Molecular Formula: C24H35NO17S | Mol. Weight: 641.5962 | Heavy Atoms: 43 |
| Charge: 0 | Is Chiral: True | logP: -4.3383 |
| HBD: 10 | HBA: 16 | TPSA: 319.57 |
| #Bonds: 56 | #Rotatable Bonds: 10 | Shape Complexity: 0.75 |
| Stereocomplexity: 0.625 | Ligand Type: Small Molecule | |
Binding Affinity |
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