2-aminobenzoylacetyl-CoA

Details

• Internal ID: c9e6c15f-03ca-490e-9a92-83911855612c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 3-oxo-acyl CoAs
• 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-(2-aminophenyl)-3-oxopropanethioate
• SMILES (Canonical): CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4N)O
• SMILES (Isomeric): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4N)O
• InChI: InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1
• InChI Key: OLOTULRNHWZRKJ-FUEUKBNZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₃N₈O₁₈P₃S
• Molecular Weight: 928.70 g/mol
• Exact Mass: 928.16288872 g/mol
• Topological Polar Surface Area (TPSA): 432.00 Ų
• XlogP: -4.30

Synonyms

• 2-aminobenzoylacetyl-coenzyme A
• CHEBI:131952
• 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(2-aminophenyl)-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
• 3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-((3-(2-aminophenyl)-3-oxopropanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)
• 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-(2-aminophenyl)-3-oxopropanethioate
• 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-(2-aminophenyl)-3-oxopropanethioate
• RefChem:85367
• 1812866-39-9
• orb3022237
• TXB-00708
• C21452
• Q27225319

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.75%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	96.54%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.67%	99.17%
CHEMBL1914	P06276	Butyrylcholinesterase	93.32%	95.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	93.28%	80.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.28%	89.34%
CHEMBL2535	P11166	Glucose transporter	88.68%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	88.48%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.20%	96.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.82%	93.81%
CHEMBL3891	P07384	Calpain 1	85.48%	93.04%
CHEMBL5028	O14672	ADAM10	85.32%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.66%	95.93%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.62%	82.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.80%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.42%	97.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.28%	98.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.15%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118797972
• LOTUS: LTS0076420
• wikiData: Q27225319