Ligand |
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| Ligand Name: ADP-ribosyl-L-arginine | ||
| HET ID: F2R | PubChem: 46173712, 46906082 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: N=C(N[C@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)NCCC[C@@H](C(=O)O)N | ||
| Standard InChI: InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 | ||
| Molecular Formula: C21H35N9O15P2 | Mol. Weight: 715.5014 | Heavy Atoms: 47 |
| Charge: 0 | Is Chiral: True | logP: -1.8059 |
| HBD: 12 | HBA: 24 | TPSA: 402.14 |
| #Bonds: 59 | #Rotatable Bonds: 17 | Shape Complexity: 0.6666667 |
| Stereocomplexity: 0.52380955 | Ligand Type: Small Molecule | |
Binding Affinity |
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