Coenzyme A, S-(4-chlorobenzoate)

Molecular Formula: C28H39ClN7O17P3S


InChI: InChI=1/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)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/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(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=DEPSOKCZMQPCBI-XTWKSDLPDU
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[[email protected]]1O[[email protected]]([[email protected]](O)[[email protected]@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[[email protected]@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4

Names:
    Coenzyme A, S-(4-chlorobenzoate)
    c0190
    4-Cba-coa
    4-Chlorobenzoyl coa
    4-Chlorobenzoyl coenzyme A
    4-Chlorobenzoyl-CoA
    4-chlorobenzoyl-CoA
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-[2-(4-chlorobenzoyl)sulfanylethylcarbamoyl]ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 3082839
    ChEBI 15498
    Kegg C06387
    PubChem ID 14709506
    PubChem ID 8623
    UM-BBD c0190