SM4
Summary
| Name: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID |
| Synonyms: | (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID |
| Formula: | C16 H16 B N O5 S |
| Formal charge: | 0 |
| Formula weight: | 345.178 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E)-3-(3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}phenyl)prop-2-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (E)-3-[3-[(R)-dihydroxyboranyl-(2-thiophen-2-ylethanoylamino)methyl]phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)c1cccc(\C=C\C(=O)O)c1)Cc2sccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(/C=C/C(O)=O)c2 |
| SMILES | CACTVS | 3.341 | OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(C=CC(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](c1cccc(c1)\C=C\C(=O)O)NC(=O)Cc2cccs2)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(c1cccc(c1)C=CC(=O)O)NC(=O)Cc2cccs2)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | ZDYRJUZJSKGVDJ-MOEXGYKKSA-N |
