(2S,6R)-6-[(5-acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Internal ID | 6e509c97-5ba1-4d24-bc0f-b1851a2e4ac9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,6R)-6-[(5-acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC(CCCC(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CC(=O)NC(CCCC(=O)N[C@H]1C2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C16H23N3O7S/c1-7(20)17-8(14(23)24)5-4-6-9(21)18-10-12(22)19-11(15(25)26)16(2,3)27-13(10)19/h8,10-11,13H,4-6H2,1-3H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/t8?,10-,11+,13?/m1/s1 |
| InChI Key | YQOJKNZHJAWIBN-VGLLVOEBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23N3O7S |
| Molecular Weight | 401.40 g/mol |
| Exact Mass | 401.12567125 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (2S,6R)-6-[(5-acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e35be780-8658-11ee-ac57-4375cf5940f8.jpg "2D Structure of (2S,6R)-6-[(5-acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.00% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.69% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.64% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.77% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.63% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.34% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.37% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.63% | 98.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.81% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.42% | 96.90% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.29% | 95.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.98% | 94.33% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.69% | 88.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162873475 |
| LOTUS | LTS0086242 |
| wikiData | Q105352397 |