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| Ligand Name: (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB177 |
PubChem:
6857688
|
Synonym(s):
- db07023
- (1r)-2-carbamimidamido-1-{4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
- q27095937
- (1r)-2-[(diaminomethylene)amino]-1-{4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate
show 3 synonym(s)
|
| DrugBank: DB07023 |
ChEMBL: CHEMBL1230053 |
| Canonical SMILES: NC(=N)NC[C@H](OC(=O)c1cccnc1)c1ccc(cc1)B1OC[C@@H](CO)O1 |
| Standard InChI: InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1 |
| Molecular Formula: C18H21BN4O5 |
Mol. Weight: 384.1605 |
logP: -0.43433 |
| HBD: 4 | HBA: 7 |
| #Rotatable Bonds: 7 | TPSA: 139.78 |