8VV
Summary
| Name: | (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium |
| Formula: | C12 H21 N4 O5 S |
| Formal charge: | 1 |
| Formula weight: | 333.384 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-3-[2-[(~{R})-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfinyl]-1~{H}-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(CC(N)C(=O)O)c1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22+/m0/s1 |
| InChIKey | InChI | 1.06 | CSTNDZVKJNPMIG-YWHIBEFZSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@](=O)C[C@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[N+](C)(C)[CH](Cc1c[nH]c(n1)[S](=O)C[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@](=O)C[C@@H](C(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)C(Cc1c[nH]c(n1)S(=O)CC(C(=O)O)N)C(=O)O |
