S08
Summary
| Name: | 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid |
| Synonyms: | 2-[(3S)-6-[[(1R)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid |
| Formula: | C18 H17 B N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 368.148 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{S})-6-[[(1~{R})-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H17BN2O6/c20-17(24)16(10-4-2-1-3-5-10)21-18(25)11-6-7-12-13(8-11)19(26)27-14(12)9-15(22)23/h1-8,14,16,26H,9H2,(H2,20,24)(H,21,25)(H,22,23)/t14-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | IKQIDNCBKATNDV-GOEBONIOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@H](NC(=O)c1ccc2[C@H](CC(O)=O)OB(O)c2c1)c3ccccc3 |
| SMILES | CACTVS | 3.385 | NC(=O)[CH](NC(=O)c1ccc2[CH](CC(O)=O)OB(O)c2c1)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(c2cc(ccc2[C@@H](O1)CC(=O)O)C(=O)N[C@H](c3ccccc3)C(=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(c2cc(ccc2C(O1)CC(=O)O)C(=O)NC(c3ccccc3)C(=O)N)O |
