SEQ2FUN

BioLiP

PDB CCD ID: AWK
Number of entries in BioLiP: 2
Chemical formula: C25 H26 Cl N3
InChI: InChI=1S/C25H26ClN3/c1-3-19-8-4-5-9-20(19)21-12-11-18(15-22(21)26)16-27-14-13-24-28-23-10-6-7-17(2)25(23)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)
InChIKey: RNRFIGKNUWHRPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(cccc4n3)C
CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4c(C)cccc4n3)cc2Cl
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-methyl-1~{H}-benzimidazol-2-yl)ethanamine
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).