| PDB CCD ID: | QR1 |
| Number of entries in BioLiP: | 6 |
| Chemical formula: | C11 H24 B N2 O5 |
| InChI: | 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: | WOVPMRKEMBIWOY-DKIAZLNASA-P |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+] | | OpenEye OEToolkits 2.0.7 | [B-](CCCC1C2C[NH2+]CC2CC1(C(=O)O)[NH3+])(O)(O)O | | 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 | | CACTVS 3.385 | [NH3+][C]1(C[CH]2C[NH2+]C[CH]2[CH]1CCC[B-](O)(O)O)C(O)=O | | 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 |
|
| Name: | {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-) |
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