Details of the Drug

General Information of Drug (ID: DM0PCWZ)

Drug Name
Hydroxybutyryl-CoA
Synonyms
CoA(4:0(OH)); Beta-hydroxybutyryl-CoA; Coenzyme A, 3-hydroxybutyryl-; Coenzyme A, S-(3-hydroxybutanoate); LMFA07050212; QHHKKMYHDBRONY-RMNRSTNRSA-N; S-(3-hydroxybutanoyl)-CoA; S-(3-hydroxybutanoyl)-coenzyme A; S-(3-hydroxybutyryl)-CoA; S-(3-hydroxybutyryl)-coenzyme A; beta-Hydroxybutyryl-coenzyme A; beta-hydroxybutyryl-CoA; 2871-66-1; 3-Hydroxybutyryl CoA; 3-Hydroxybutyryl-coenzyme A; 3-hydroxybutanoyl-CoA; 3-hydroxybutanoyl-coenzyme a; 3-hydroxybutyryl-CoA; 3HC; AC1LD8I5; C05116; CHEBI:37050; DB03612; DTXSID90951355; SCHEMBL60564
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 853.6
Logarithm of the Partition Coefficient (xlogp) -5.9
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 23
Chemical Identifiers
Formula
C25H42N7O18P3S
IUPAC Name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate
Canonical SMILES
CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1
InChIKey
QHHKKMYHDBRONY-RMNRSTNRSA-N
Cross-matching ID
PubChem CID
644065
ChEBI ID
CHEMBL37050
CAS Number
2871-66-1
DrugBank ID
DB03612
INTEDE ID
DR2075
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Acyl-CoA thioesterase 13 (ACOT13)
Main DME 		DEMK5U6 ACO13_HUMAN Substrate [1]
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References

1 The mechanisms of human hotdog-fold thioesterase 2 (hTHEM2) substrate recognition and catalysis illuminated by a structure and function based analysis. Biochemistry. 2009 Feb 17;48(6):1293-304.