Structure Database (LMSD)
Common Name
2-amino-5-oxocyclohex-1-enecarbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2-amino-5-oxo-cyclohex-1-enecarboxy-coenzyme A
- 2-amino-5-oxocyclohex-1-enecarbonyl-coenzyme A
3D model of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
CNGNJOBQFRZLRY-TYHXJLICSA-N
InChi (Click to copy)
InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C2=C(N)CCC(=O)C2)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
4
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
722.18
Topological Polar Surface Area
408.79
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
1.88
Molar Refractivity
201.12
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Created at
-
Updated at
25th Apr 2022