VV1
Summary
| Name: | 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| Formula: | C9 H18 B N2 O5 |
| Formal charge: | -1 |
| Formula weight: | 245.061 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-) |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1NCC2NCC12CCC[B-](O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1 |
| InChIKey | InChI | 1.03 | BCFOBXHGEQBWQU-OOZYFLPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1NC[C@@H]2NC[C@]12CCC[B-](O)(O)O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1NC[CH]2NC[C]12CCC[B-](O)(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@]12CN[C@H]1CN[C@@H]2C(=O)O)(O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC12CNC1CNC2C(=O)O)(O)(O)O |
