SEQ2FUN

BioLiP

PDB CCD ID: AUW
Number of entries in BioLiP: 2
Chemical formula: C24 H23 Cl2 N3
InChI: InChI=1S/C24H23Cl2N3/c1-2-17-7-3-4-8-18(17)24-19(25)13-16(14-20(24)26)15-27-12-11-23-28-21-9-5-6-10-22(21)29-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)
InChIKey: NIYHCLSRFWAFPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc4n3)Cl
CACTVS 3.385CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4ccccc4n3)cc2Cl
Name:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine
ChEMBL: CHEMBL4439686
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).