SEQ2FUN

BioLiP

PDB CCD ID: AQW
Number of entries in BioLiP: 2
Chemical formula: C24 H23 Cl2 N3
InChI: InChI=1S/C24H23Cl2N3/c1-2-17-5-3-4-6-19(17)20-9-7-16(13-21(20)26)15-27-12-11-24-28-22-10-8-18(25)14-23(22)29-24/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)
InChIKey: ISTYBCLBNDHDNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)Cl
CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl
Name:2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)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).