ZXQ
Summary
| Name: | {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid |
| Formula: | C13 H16 B N O5 S |
| Formal charge: | 0 |
| Formula weight: | 309.146 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{R},7~{S})-2-oxidanyl-3-(2-thiophen-2-ylethanoylamino)-4,7-dihydro-3~{H}-1,2-oxaborepin-7-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1 |
| InChI | InChI | 1.03 | 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 | InChI | 1.03 | JQVILEFLUQMOSI-KOLCDFICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2 |
| SMILES | CACTVS | 3.385 | OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O |
