Drug Information
| Drug General Information | Top | |||
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| Drug ID |
D06CGD
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| Former ID |
DNC002631
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| Drug Name |
Acetoacetyl-Coenzyme A
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| Synonyms |
acetoacetyl-CoA; Acetoacetyl coenzyme A; acetoacetyl-coenzyme a; 3-acetoacetyl-CoA; Acetoacetyl coa; S-Acetoacetyl-CoA; S-Acetoacetylcoenzyme A; 1420-36-6; S-Acetoacetyl-coenzym A; S-acetoacetyl-coenzyme A; OJFDKHTZOUZBOS-CITAKDKDSA-N; acetoacetyl-S-CoA; 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-oxobutanethioate; s-acetoacetyl coenzyme a; bofuranosyl]-; 1dub
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
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Download2D MOL |
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| Formula |
C25H40N7O18P3S
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| Canonical SMILES |
CC(=O)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
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| InChI |
1S/C25H40N7O18P3S/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/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
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| InChIKey |
OJFDKHTZOUZBOS-CITAKDKDSA-N
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| CAS Number |
CAS 1420-36-6
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| PubChem Compound ID | ||||
| PubChem Substance ID |
3626, 822781, 823676, 826347, 826349, 830077, 830335, 837540, 838201, 838713, 838715, 841349, 7886456, 7985319, 14709143, 24277057, 29196154, 44423019, 46391745, 50391319, 57335143, 103848140, 104406669, 117560740, 125003452, 125003453, 134213768, 135048808, 135651423, 137264312, 144223764, 144223766, 152255521, 160661111, 162219944, 163370515, 163831327, 170467226, 170475322, 174861853, 178483452, 179681339, 224264484, 226442342, 249815184, 249869536, 250133568
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| ChEBI ID |
CHEBI:15345
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| References | Top | |||
|---|---|---|---|---|
| REF 1 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3039). | |||
| REF 2 | How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6. | |||
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