3-Fluorobenzoyl-CoA

Molecular Formula: C₂₈H₃₉FN₇O₁₇P₃S

InChI: InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2

InChIKey: InChIKey=SHBNFVMHAFFMNY-XTWKSDLPDQ
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4cccc(F)c4

Names:
    CHEBI:28042
    3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl
    3-Fluorobenzoyl-CoA
    3-fluorobenzoyl-CoA
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-[2-(3-fluorobenzoyl)sulfanylethylcarbamoyl]ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 11966189
    ChEBI 28042
    Kegg C02792
    PubChem ID 17425060
    PubChem ID 5743