SEQ2FUN

BioLiP

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:
SoftwareSMILES
ACDLabs 10.04F[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 3.341CCCCCCCCc1ccc2C=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
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).