(2R,5S)-2-[(1S,2S)-2-amino-2-carboxy-1-hydroxyethyl]-5-[(2R)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid
| Internal ID | f0282b8d-3aae-40f2-be3c-b6c7364e5db1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2R,5S)-2-[(1S,2S)-2-amino-2-carboxy-1-hydroxyethyl]-5-[(2R)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | C1CC(NC1CC(C(=O)O)NC(=O)C2=CC(=C(C(=C2)Cl)O)Cl)(C(C(C(=O)O)N)O)C(=O)O |
| SMILES (Isomeric) | C1C[C@@](N[C@@H]1C[C@H](C(=O)O)NC(=O)C2=CC(=C(C(=C2)Cl)O)Cl)([C@H]([C@@H](C(=O)O)N)O)C(=O)O |
| InChI | InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13-,18+/m0/s1 |
| InChI Key | AJQRDRIPQOAJCM-UNWDGFEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21Cl2N3O9 |
| Molecular Weight | 494.30 g/mol |
| Exact Mass | 493.0654846 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -4.80 |
| There are no found synonyms. |
![2D Structure of (2R,5S)-2-[(1S,2S)-2-amino-2-carboxy-1-hydroxyethyl]-5-[(2R)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3f9e4bb0-8548-11ee-8a85-67c245bafa77.jpg "2D Structure of (2R,5S)-2-[(1S,2S)-2-amino-2-carboxy-1-hydroxyethyl]-5-[(2R)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.48% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.21% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.60% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.89% | 82.86% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.79% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.74% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.19% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.10% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.06% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.82% | 96.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.20% | 100.00% |
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 | 162982757 |
| LOTUS | LTS0052772 |
| wikiData | Q104913337 |