EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:40960 - 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid
| Formula | C21H29N5O3 |
| Net Charge | 0 |
| Average Mass | 399.495 |
| Monoisotopic Mass | 399.22704 |
| SMILES | [H]C#C[C@]1([H])N(C(=O)C([H])([H])N([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])N(c3nc([H])c([H])c(C(=O)O[H])c3[H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])N([H])[H])C([H])([H])C1([H])[H] |
| InChI | InChI=1S/C21H29N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,13-14,22H2,2H3,(H,28,29)/t16-,17-/m0/s1 |
| InChIKey | SDLYKSXRUIHFDH-IRXDYDNUSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid (CHEBI:40960) has functional parent isonicotinic acid (CHEBI:6032) |
| 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid (CHEBI:40960) is a N-acylpyrrolidine (CHEBI:46766) |
| 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid (CHEBI:40960) is a aminopiperidine (CHEBI:48588) |
| 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid (CHEBI:40960) is a heteroarylpiperidine (CHEBI:48585) |
| Synonyms | Source |
|---|---|
| 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID | PDBeChem |
| 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid | PDBeChem |
| Manual Xrefs | Databases |
|---|---|
| AXD | PDBeChem |