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Ligand Download |
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| Ligand Name: 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid | ||
| HET ID: JO2 | PubChem: 138756817 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C1NC(=O)[C@H](C1)NC(=O)c1cc(ccc1C(=O)O)[N+](=O)[O-] | ||
| Standard InChI: InChI=1S/C12H9N3O7/c16-9-4-8(11(18)14-9)13-10(17)7-3-5(15(21)22)1-2-6(7)12(19)20/h1-3,8H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t8-/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 | ||