 |
| Ligand Name: ergothioneine |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB716 |
PubChem:
3037043
|
Synonym(s):
- l-(+)-ergothioneine
- 497-30-3
- trimethyl-[(2s)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
- 58511-63-0
- schembl745229
- chembl4303270
- schembl13201954
- zinc1530224
- j96.989c
- c05570
- 511e630
- sr-05000001462
- sr-05000001462-1
- (s)-1-carboxy-n,n,n-trimethyl-2-(2-mercapto-1h-imidazol-4-yl)ethanaminium
- [(1s)-1-carboxy-2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]-trimethylazanium
show 14 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4303270 |
| Canonical SMILES: C[N+](C)(C)[C@@H](CC1=CNC(S)=N1)C(O)=O |
| Standard InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 |
| Molecular Formula: C9H16N3O2S+ |
Mol. Weight: 230.09578 |
logP: 0.4003 |
| HBD: 3 | HBA: 3 |
| #Rotatable Bonds: 4 | TPSA: 65.98 |