4OG
Summary
| Name: | 3-(1-benzothiophen-3-yl)-L-alanine |
| Formula: | C11 H11 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 221.276 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1-benzothiophen-3-yl)-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12scc(c1cccc2)CC(N)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | GAUUPDQWKHTCAX-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1csc2ccccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1csc2ccccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(cs2)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(cs2)CC(C(=O)O)N |
