EEX
Summary
| Name: | (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid |
| Formula: | C14 H17 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 279.355 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R})-2-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | DMGKNMLYAQKRNE-BXKDBHETSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CS)C(=O)N1CCc2ccccc2C1C(=O)O |
