SEQ2FUN

BioLiP

PDB CCD ID: AOW
Number of entries in BioLiP: 2
Chemical formula: C24 H24 Cl N4 O2
InChI: InChI=1S/C24H24ClN4O2/c1-2-17-6-3-4-7-18(17)19-11-10-16(14-20(19)25)15-26-13-12-23-27-21-8-5-9-22(29(30)31)24(21)28-23/h3-11,14,26H,2,12-13,15H2,1H3,(H,27,28)(H,30,31)/q+1
InChIKey: ZWQQIHSRGSCGEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+](O)=O)n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(n3)cccc4[N+](=O)O
Name:[2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium
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).