TXY
Summary
| Name: | 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine |
| Formula: | C9 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 199.204 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-3-[(5S)-4,5-bis(oxidanyl)cyclohexa-1,3-dien-1-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CC1=CC=C(O)C(O)C1 |
| InChI | InChI | 1.03 | InChI=1S/C9H13NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,6,8,11-12H,3-4,10H2,(H,13,14)/t6-,8-/m0/s1 |
| InChIKey | InChI | 1.03 | RUANPLXTEPCNMW-XPUUQOCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CC1=CC=C(O)[C@@H](O)C1)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CC1=CC=C(O)[CH](O)C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H](C(=CC=C1C[C@@H](C(=O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(=CC=C1CC(C(=O)O)N)O)O |
