Ligand |
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| Ligand Name: STEAROYL-COENZYME A | ||
| HET ID: ST9 | PubChem: 94140 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | ||
| Standard InChI: InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1 | ||
| Molecular Formula: C39H70N7O17P3S | Mol. Weight: 1033.9961 | Heavy Atoms: 67 |
| Charge: 0 | Is Chiral: True | logP: 6.2892 |
| HBD: 9 | HBA: 25 | TPSA: 418.36 |
| #Bonds: 74 | #Rotatable Bonds: 38 | Shape Complexity: 0.7948718 |
| Stereocomplexity: 0.17948718 | Ligand Type: Small Molecule | |
Binding Affinity |
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