| PDB CCD ID: | 9TG |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C15 H16 B N O5 S |
| InChI: | InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1 |
| InChIKey: | SHAOGLYXUUWVRD-ZDUSSCGKSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O | | ACDLabs 12.01 | c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2 | | CACTVS 3.385 | OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2 | | OpenEye OEToolkits 2.0.6 | B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O | | CACTVS 3.385 | OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2 |
|
| Name: | 3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid;
boronic acid transition state inhibitor EC04 |
| ChEMBL: | CHEMBL1277225 |
| ZINC: | ZINC000195383317 |
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