Ligand |
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| Ligand Name: 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid | ||
| HET ID: ONN | PubChem: 49840774 | |
| DrugBank: - | ChEMBL: CHEMBL1277623 | |
| Canonical SMILES: O=C1C[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](N)CCSSC[C@H](N1)C(=O)NCc1ccccc1CC(=O)O | ||
| Standard InChI: InChI=1S/C26H32N4O6S2/c27-21-9-10-37-38-15-22(26(36)28-14-18-4-2-1-3-17(18)12-24(33)34)30-23(32)13-19(29-25(21)35)11-16-5-7-20(31)8-6-16/h1-8,19,21-22,31H,9-15,27H2,(H,28,36)(H,29,35)(H,30,32)(H,33,34)/t19-,21-,22-/m0/s1 | ||
| Molecular Formula: C26H32N4O6S2 | Mol. Weight: 560.6855 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: True | logP: 3.0991 |
| HBD: 6 | HBA: 12 | TPSA: 221.45 |
| #Bonds: 43 | #Rotatable Bonds: 8 | Shape Complexity: 0.3846154 |
| Stereocomplexity: 0.115384616 | Ligand Type: Small Molecule | |
Binding Affinity |
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