SEQ2FUN

BioLiP

PDB CCD ID: M8D
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N3
InChI: InChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25)
InChIKey: MJTYFAQITQYOAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCc1cc2c(cccc2nc1N)Cc3cccc(c3)CN
CACTVS 3.385CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N
Name:5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
ChEMBL: CHEMBL3622844
ZINC: ZINC000473119767
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).