4D6
Summary
| Name: | Vaborbactam |
| Synonyms: | {(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)- |
| Formula: | C12 H16 B N O5 S |
| Formal charge: | 0 |
| Formula weight: | 297.135 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(3R,6S)-2-oxidanyl-3-(2-thiophen-2-ylethanoylamino)-1,2-oxaborinan-6-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2 |
| InChI | InChI | 1.03 | 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 | InChI | 1.03 | IOOWNWLVCOUUEX-WPRPVWTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB1O[C@@H](CC[C@@H]1NC(=O)Cc2sccc2)CC(O)=O |
| SMILES | CACTVS | 3.385 | OB1O[CH](CC[CH]1NC(=O)Cc2sccc2)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | B1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)O |
