| PDB CCD ID: | K9K |
| Number of entries in BioLiP: | 3 |
| Chemical formula: | C19 H27 B N3 O5 |
| InChI: | InChI=1S/C19H27BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17-23-16-11-13-2-1-3-15(19(24)25)18(13)28-20(16,26)27-17/h1-3,12,14,16,22,26H,4-11,21H2,(H,24,25)/q-1/t12-,14-,16-,20-/m0/s1 |
| InChIKey: | SXCHFKLXJGSRKQ-DXJCSPRDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2 | | CACTVS 3.385 | NCCN[C@@H]1CC[C@H](CC1)CC2=N[C@H]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2 | | OpenEye OEToolkits 2.0.7 | [B-]12([C@H](Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O | | OpenEye OEToolkits 2.0.7 | [B-]12(C(Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O |
|
| Name: | (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide |
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