Skip to main content

Table 1 Ligand Molecules - IUPAC Name and SMILES

From: Bioinformatics in crosslinking chemistry of collagen with selective cross linkers

Ligand IUPAC Name SMILES
Coenzyme Q 10 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)- 3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5, 6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C (C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Dopaquinone (2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid C1=CC(=O)C(=O)C=C1CC(C(=O)O)N
Embelin 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Embelin complex-1 Not available O=C2C(CCCCCCCCCCC)=C(O)C([OH+][OH+][OH+][OH+]C=1C(CCCCCCCCCCC)=C(O)C(=O)CC=1O)=CC2O
Embelin complex-2 Not available O=C2C=C(O)C(=O)C(CCCCCCCCCCC)=C2OO[N+](/[O-])=[O+]\[O+](OC1=CC(=O)C(O)=C(CCCCCCCCCCC)C1=O)[N+]([O-])=O
Idebenone 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
5-O-Methyl embelin 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Potassium embelate 6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-olate CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)[O-])O
Vilangin 2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3, 6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O