SEQ2FUN

BioLiP

PDB CCD ID: 8KL
Number of entries in BioLiP: 1
Chemical formula: C31 H28 N2 O4
InChI: InChI=1S/C31H28N2O4/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3/q+2
InChIKey: NCXCLFQYKFLSTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7
CACTVS 3.385COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
Name:9-O-3'-quinolinium propylberberine
ChEMBL: CHEMBL1187414
ZINC: ZINC000040428704
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).