| PDB CCD ID: | C08 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C22 H31 B F2 N2 O2 |
| InChI: | InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29) |
| InChIKey: | JNKJCLYKBRBEKW-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 10.04 | F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2ccc(n23)CCCCCCCC | | OpenEye OEToolkits 1.5.0 | [B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F | | CACTVS 3.341 | CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O |
|
| Name: | difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron;
4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid |
| DrugBank: | DB07509 |
| ZINC: | ZINC000169748498 |
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