XA2
Summary
| Name: | (R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid |
| Formula: | C18 H28 B Cl2 N2 O5 |
| Formal charge: | -1 |
| Formula weight: | 434.142 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(5R)-5-amino-5-carboxy-5-[1-(3,4-dichlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-) |
| OpenEye OEToolkits | 1.7.6 | [(5R)-5-azanyl-5-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | LYUGMNLZENMUTE-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O |
| SMILES | CACTVS | 3.385 | N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | [B-](CCCCC(C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O |
