Ligand |
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| Ligand Name: CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID | ||
| HET ID: CSF | PubChem: 4369303 | |
| DrugBank: - | ChEMBL: CHEMBL1231948 | |
| Canonical SMILES: OC[C@H]([C@H]([C@@H]1O[C@](O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)N)O)(C(=O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O)F)O)O | ||
| Standard InChI: InChI=1S/C20H30FN4O16P/c1-6(27)23-10-13(31)16(21)20(18(33)34,40-15(10)11(29)7(28)4-26)41-42(36,37)38-5-8-12(30)14(32)17(39-8)25-3-2-9(22)24-19(25)35/h2-3,7-8,10-17,26,28-32H,4-5H2,1H3,(H,23,27)(H,33,34)(H,36,37)(H2,22,24,35)/t7-,8-,10-,11-,12-,13-,14-,15-,16-,17-,20-/m1/s1 | ||
| Molecular Formula: C20H30FN4O16P | Mol. Weight: 632.4416 | Heavy Atoms: 42 |
| Charge: 0 | Is Chiral: True | logP: -4.3521 |
| HBD: 10 | HBA: 20 | TPSA: 332.72 |
| #Bonds: 54 | #Rotatable Bonds: 12 | Shape Complexity: 0.7 |
| Stereocomplexity: 0.6 | Ligand Type: Small Molecule | |
Binding Affinity |
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