OZO
Summary
| Name: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid |
| Formula: | C11 H17 B N O9 P S |
| Formal charge: | 0 |
| Formula weight: | 381.104 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[[(1~{R})-1-[oxidanyl(phosphonooxy)boranyl]propyl]sulfamoylmethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | OKRPHJKYNCLTSY-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O |
