SEQ2FUN

BioLiP

PDB CCD ID: 5R9
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N3
InChI: InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3
InChIKey: DIQRHBUDTKMUNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCCN(CC1)Cc2ccc3ncccc3c2
OpenEye OEToolkits 2.0.4CN1CCCN(CC1)Cc2ccc3c(c2)cccn3
Name:6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
ChEMBL: CHEMBL3765077
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).