Ligand |
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| Ligand Name: 3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid | ||
| HET ID: JO8 | PubChem: 138756816 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C1C[C@@H](C(=O)N1)NC(=O)c1c(N)cccc1C(=O)O | ||
| Standard InChI: InChI=1S/C12H11N3O5/c13-6-3-1-2-5(12(19)20)9(6)11(18)14-7-4-8(16)15-10(7)17/h1-3,7H,4,13H2,(H,14,18)(H,19,20)(H,15,16,17)/t7-/m0/s1 | ||
| Molecular Formula: C12H11N3O5 | Mol. Weight: 277.23285 | Heavy Atoms: 20 |
| Charge: 0 | Is Chiral: True | logP: 0.4128 |
| HBD: 4 | HBA: 8 | TPSA: 138.59 |
| #Bonds: 22 | #Rotatable Bonds: 4 | Shape Complexity: 0.16666667 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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