| PDB CCD ID: | ZXQ |
| Number of entries in BioLiP: | 3 |
| Chemical formula: | C13 H16 B N O5 S |
| InChI: | InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1 |
| InChIKey: | JQVILEFLUQMOSI-KOLCDFICSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O | | CACTVS 3.385 | OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2 | | CACTVS 3.385 | OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2 | | ACDLabs 12.01 | O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1 | | OpenEye OEToolkits 2.0.7 | B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O |
|
| Name: | {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid |
| ChEMBL: | CHEMBL5172356 |
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