| PDB CCD ID: | QR4 |
| Number of entries in BioLiP: | 6 |
| Chemical formula: | C11 H24 B N2 O5 |
| InChI: | InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1 |
| InChIKey: | ZNCURAYGFUECIT-YSSBGUOXSA-P |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | [NH3+][C@@]1([C@@H](CCC[B-](O)(O)O)C[C@H]2[NH2+]CC[C@@H]12)C(O)=O | | OpenEye OEToolkits 2.0.7 | [B-](CCCC1CC2C(C1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O | | OpenEye OEToolkits 2.0.7 | [B-](CCC[C@H]1C[C@@H]2[C@H]([C@]1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O | | CACTVS 3.385 | [NH3+][C]1([CH](CCC[B-](O)(O)O)C[CH]2[NH2+]CC[CH]12)C(O)=O | | ACDLabs 12.01 | O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O |
|
| Name: | {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-) |
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