Ligand |
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| Ligand Name: 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid | ||
| HET ID: JOE | PubChem: 138756815 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C1NC(=O)[C@H](C1)NC(=O)c1cccc(c1C(=O)O)[N+](=O)[O-] | ||
| Standard InChI: InChI=1S/C12H9N3O7/c16-8-4-6(11(18)14-8)13-10(17)5-2-1-3-7(15(21)22)9(5)12(19)20/h1-3,6H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t6-/m0/s1 | ||
| Molecular Formula: C12H9N3O7 | Mol. Weight: 307.21576 | Heavy Atoms: 22 |
| Charge: 0 | Is Chiral: True | logP: 0.6808 |
| HBD: 3 | HBA: 7 | TPSA: 158.39 |
| #Bonds: 24 | #Rotatable Bonds: 5 | Shape Complexity: 0.16666667 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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