KYN
Summary
| Name: | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid |
| Synonyms: | L-KYNURENINE |
| Formula: | C10 H12 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 208.214 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-4-(2-aminophenyl)-2-azanyl-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccccc1N)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | YGPSJZOEDVAXAB-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CC(=O)c1ccccc1N)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CC(=O)c1ccccc1N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)CC(C(=O)O)N)N |
