Ligand |
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| Ligand Name: [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO]-ACETIC ACID | ||
| HET ID: EOT | PubChem: 3037877 | |
| DrugBank: - | ChEMBL: CHEMBL1232537 | |
| Canonical SMILES: OCCNC(=S)Nc1ccc(cc1)C[C@H](N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O | ||
| Standard InChI: InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1 | ||
| Molecular Formula: C20H28N4O9S | Mol. Weight: 500.5227 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: -0.7173 |
| HBD: 7 | HBA: 14 | TPSA: 232.06 |
| #Bonds: 35 | #Rotatable Bonds: 18 | Shape Complexity: 0.45 |
| Stereocomplexity: 0.05 | Ligand Type: Small Molecule | |
Binding Affinity |
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