8FB
Summary
| Name: | (3~{S},4~{R},5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidine-2-carboxylic acid |
| Formula: | C17 H29 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 403.494 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S},4~{R},5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H29N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-14,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | RSEFIYIGPKKSNI-HXVKMORWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]([C@@H]1N[C@H]([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]([CH]1N[CH]([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@@H](C(N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(C(NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C |
