VUS
Summary
| Name: | 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| Formula: | C10 H20 B N2 O5 |
| Formal charge: | -1 |
| Formula weight: | 259.087 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-) |
| OpenEye OEToolkits | 2.0.7 | 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1 |
| InChIKey | InChI | 1.03 | GRYGPEAWAXQHBS-XKSSXDPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1NC[C@@H]2NCC[C@]12CCC[B-](O)(O)O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1NC[CH]2NCC[C]12CCC[B-](O)(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@]12CCN[C@H]1CN[C@@H]2C(=O)O)(O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC12CCNC1CNC2C(=O)O)(O)(O)O |
