A1ILT
Summary
| Name: | (2~{R})-2-azanyl-3-[(7-bromanyl-4-fluoranyl-3~{H}-1-benzothiophen-2-yl)carbonylamino]propanoic acid |
| Formula: | C12 H12 Br F N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 363.203 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-azanyl-3-[(7-bromanyl-4-fluoranyl-3~{H}-1-benzothiophen-2-yl)carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H12BrFN2O3S/c13-6-1-2-7(14)5-3-9(20-10(5)6)11(17)16-4-8(15)12(18)19/h1-2,8,20H,3-4,15H2,(H,16,17)(H,18,19)/t8-/m1/s1 |
| InChIKey | InChI | 1.06 | JJQWSFTXAIAWHD-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1F)CC(=S2)C(=O)NC[C@H](C(=O)O)N)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1F)CC(=S2)C(=O)NCC(C(=O)O)N)Br |
