38I
Summary
| Name: | {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-) |
| Formula: | C20 H30 B Cl2 N2 O5 |
| Formal charge: | -1 |
| Formula weight: | 460.18 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-) |
| OpenEye OEToolkits | 1.7.6 | [(5R)-5-azanyl-5-[(1R,5S)-8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)(C2CC3N(Cc1ccc(Cl)c(Cl)c1)C(C2)CC3)CCCC[B-](O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H30BCl2N2O5/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28,29)30/h3,6,9,14-16,28-30H,1-2,4-5,7-8,10-12,24H2,(H,26,27)/q-1/t14-,15+,16-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | KCKQBVVBSIZAMB-UIVXKWKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@](CCCC[B-](O)(O)O)(C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O |
| SMILES | CACTVS | 3.370 | N[C](CCCC[B-](O)(O)O)(C1C[CH]2CC[CH](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [B-](CCCC[C@@](C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | [B-](CCCCC(C1CC2CCC(C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O |
