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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