SEQ2FUN

BioLiP

PDB CCD ID: WQW
Number of entries in BioLiP: 3
Chemical formula: C17 H24 Cl N5
InChI: InChI=1S/C17H22ClN5/c18-15-12-13-11-14(22-7-3-19-4-8-22)1-2-16(13)21-17(15)23-9-5-20-6-10-23/h1-2,11-12,19-20H,3-10H2/p+2
InChIKey: WOZFYSNOHHYUAU-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+]CC4
OpenEye OEToolkits 2.0.7c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4CC[NH2+]CC4)Cl
Name:3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
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).