QR1
Summary
| Name: | {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-) |
| Formula: | C11 H24 B N2 O5 |
| Formal charge: | 1 |
| Formula weight: | 275.13 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-) |
| OpenEye OEToolkits | 2.0.7 | 3-[(3~{a}~{R},4~{S},5~{S},6~{a}~{R})-5-azaniumyl-5-carboxy-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-ium-4-yl]propyl-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | WOVPMRKEMBIWOY-DKIAZLNASA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | [NH3+][C@]1(C[C@H]2C[NH2+]C[C@H]2[C@@H]1CCC[B-](O)(O)O)C(O)=O |
| SMILES | CACTVS | 3.385 | [NH3+][C]1(C[CH]2C[NH2+]C[CH]2[CH]1CCC[B-](O)(O)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@H]1[C@@H]2C[NH2+]C[C@@H]2C[C@]1(C(=O)O)[NH3+])(O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC1C2C[NH2+]CC2CC1(C(=O)O)[NH3+])(O)(O)O |
