6YS
Summary
| Name: | (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| Formula: | C15 H15 F2 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 359.345 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H15F2NO5S/c16-7-2-1-5(3-8(7)17)24-4-6-12(19)9-10(13(20)21)11(9)15(6,18)14(22)23/h1-3,6,9-12,19H,4,18H2,(H,20,21)(H,22,23)/t6-,9+,10+,11+,12-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | PVCLSZDVATUGHR-XJDZXMJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@]1([C@H](CSc2ccc(F)c(F)c2)[C@@H](O)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[C]1([CH](CSc2ccc(F)c(F)c2)[CH](O)[CH]3[CH]([CH]13)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1cc(c(cc1SC[C@@H]2[C@H]([C@H]3[C@@H]([C@H]3[C@@]2(C(=O)O)N)C(=O)O)O)F)F |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1cc(c(cc1SCC2C(C3C(C3C2(C(=O)O)N)C(=O)O)O)F)F |
