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Summary
| Name: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium |
| Formula: | C9 H16 N3 O3 S |
| Formal charge: | 1 |
| Formula weight: | 246.307 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium |
| OpenEye OEToolkits | 2.0.7 | trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-oxidanylsulfanyl-1~{H}-imidazol-4-yl)propan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 |
| InChIKey | InChI | 1.06 | ZLPHHLCGSBYNCO-ZETCQYMHSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[N+](C)(C)[CH](Cc1c[nH]c(SO)n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)SO)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)C(Cc1c[nH]c(n1)SO)C(=O)O |
