SEQ2FUN

BioLiP

PDB CCD ID: AQT
Number of entries in BioLiP: 2
Chemical formula: C25 H26 Cl N3 O
InChI: InChI=1S/C25H26ClN3O/c1-3-18-6-4-5-7-20(18)21-10-8-17(14-22(21)26)16-27-13-12-25-28-23-11-9-19(30-2)15-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)
InChIKey: AJVQLZOVUZQUSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)OC
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-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).