M9W
Summary
| Name: | Enmetazobactam derived trans-enamine adduct |
| Synonyms: | (2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid |
| Formula: | C11 H17 N4 O6 S |
| Formal charge: | 1 |
| Formula weight: | 333.341 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1 |
| InChIKey | InChI | 1.06 | VVXNTAXAJHAELU-UEVFTQGLSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1 |
| SMILES | CACTVS | 3.385 | C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=C/C(=O)O)S(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC(=O)O)S(=O)O |
