| PDB CCD ID: | A1J |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C9 H13 B N O9 P S |
| InChI: | InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17) |
| InChIKey: | SEUMVDPBYULKQH-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O | | CACTVS 3.385 | OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)O[P](O)(O)=O | | ACDLabs 12.01 | c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O |
|
| Name: | 3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid |
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