Ligand |
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| Ligand Name: 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name) | ||
| HET ID: 0YQ | PubChem: 70678493 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(CN(CC(=O)O)CC(=O)O)NCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1 | ||
| Molecular Formula: C17H23N5O11 | Mol. Weight: 473.39142 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: -4.3588 |
| HBD: 7 | HBA: 15 | TPSA: 240.59 |
| #Bonds: 39 | #Rotatable Bonds: 13 | Shape Complexity: 0.5294118 |
| Stereocomplexity: 0.23529412 | Ligand Type: Small Molecule | |
Binding Affinity |
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