UB4
Summary
| Name: | (2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid |
| Formula: | C11 H12 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 236.29 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-4-(1,3-benzothiazol-2-yl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)(C(CCc2nc1ccccc1s2)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | QGQYYZFCDVMFIU-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCc1sc2ccccc2n1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCc1sc2ccccc2n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)CCC(C(=O)O)N |
