SEQ2FUN

BioLiP

PDB CCD ID: AUH
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N3 O
InChI: InChI=1S/C25H27N3O/c1-3-19-8-4-5-9-20(19)21-13-12-18(16-24(21)29-2)17-26-15-14-25-27-22-10-6-7-11-23(22)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)
InChIKey: KSMDWYNAERSPNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2OC
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2OC)CNCCc3[nH]c4ccccc4n3
Name:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]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).