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| Ligand ID | 4D6 |
| InChI | InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1 |
| InChIKey | IOOWNWLVCOUUEX-WPRPVWTQSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | OB1O[CH](CC[CH]1NC(=O)Cc2sccc2)CC(O)=O | | CACTVS 3.385 | OB1O[C@@H](CC[C@@H]1NC(=O)Cc2sccc2)CC(O)=O | | OpenEye OEToolkits 1.9.2 | B1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)O | | OpenEye OEToolkits 1.9.2 | B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O | | ACDLabs 12.01 | c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2 |
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| Formula | C12 H16 B N O5 S |
| Name | Vaborbactam;
{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid;
2-((3R,6S)-2-hydroxy-3-(2-(thiophen-2-yl)acetamido)-1,2-oxaborinan-6-yl)acetic acid;
2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid;
1,2-Oxaborinane-6-acetic acid, 2-hydroxy-3-((2-(2-thienyl)acetyl)amino)-, (3R,6S)- |
| ChEMBL | CHEMBL3317857 |
| DrugBank | DB12107 |
| ZINC |
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| PDB chain | 8tmt Chain A Residue 801
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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