A1JNW
Summary
| Name: | [(2~{S},3~{S})-3-[2-(3-hydroxyphenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid |
| Formula: | C12 H16 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 316.33 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S})-3-[2-(3-hydroxyphenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H16N2O6S/c1-8(14-21(18,19)20)11(7-15)13-12(17)6-9-3-2-4-10(16)5-9/h2-5,7-8,11,14,16H,6H2,1H3,(H,13,17)(H,18,19,20)/t8-,11+/m0/s1 |
| InChIKey | InChI | 1.06 | BGKLUSZMZVNGOO-GZMMTYOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1cccc(O)c1)C=O |
| SMILES | CACTVS | 3.385 | C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1cccc(O)c1)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]([C@@H](C=O)NC(=O)Cc1cccc(c1)O)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C=O)NC(=O)Cc1cccc(c1)O)NS(=O)(=O)O |
