SEQ2FUN

BioLiP

PDB CCD ID: A1IGH
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Br N2 O2
InChI: InChI=1S/C22H19BrN2O2/c1-15-6-9-17(14-19(15)23)25-21-5-3-2-4-20(21)24-22(25)16-7-10-18(11-8-16)27-13-12-26/h2-11,14,26H,12-13H2,1H3
InChIKey: ASLBIRURTVYUDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(cc4)OCCO
CACTVS 3.385Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(OCCO)cc4
Name:2-[4-[1-(3-bromanyl-4-methyl-phenyl)benzimidazol-2-yl]phenoxy]ethanol
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).