XSM
Summary
| Name: | (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid |
| Formula: | C8 H14 B N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 227.025 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-4-(dihydroxyboranyl)-2-(1~{H}-imidazol-4-ylmethylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ncn1)CNC(C(O)=O)CCB(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H14BN3O4/c13-8(14)7(1-2-9(15)16)11-4-6-3-10-5-12-6/h3,5,7,11,15-16H,1-2,4H2,(H,10,12)(H,13,14)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | JBISBMUZBNLAPG-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB(O)CC[C@@H](NCc1c[nH]cn1)C(O)=O |
| SMILES | CACTVS | 3.385 | OB(O)CC[CH](NCc1c[nH]cn1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B(CC[C@H](C(=O)O)NCc1c[nH]cn1)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(CCC(C(=O)O)NCc1c[nH]cn1)(O)O |
