Ligand |
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| Ligand Name: CROTONYL COENZYME A | ||
| HET ID: COO | PubChem: 137349110, 92856 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O | ||
| Standard InChI: InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40) | ||
| Molecular Formula: C25H40N7O17P3S | Mol. Weight: 835.6081 | Heavy Atoms: 53 |
| Charge: 0 | Is Chiral: True | logP: 0.6038 |
| HBD: 9 | HBA: 25 | TPSA: 418.36 |
| #Bonds: 55 | #Rotatable Bonds: 23 | Shape Complexity: 0.6 |
| Stereocomplexity: 0.28 | Ligand Type: Small Molecule | |
Binding Affinity |
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