8QJ
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 |