SEQ2FUN

BioLiP

PDB CCD ID: 4XJ
Number of entries in BioLiP: 2
Chemical formula: C14 H22 N2 O2
InChI: InChI=1S/C14H22N2O2/c1-17-9-12(10-18-2)16-7-6-11-4-3-5-14(15)13(11)8-16/h3-5,12H,6-10,15H2,1-2H3
InChIKey: NLRZZRKZNUFUOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COCC(N2CCc1cccc(c1C2)N)COC
CACTVS 3.385COCC(COC)N1CCc2cccc(N)c2C1
OpenEye OEToolkits 1.9.2COCC(COC)N1CCc2cccc(c2C1)N
Name:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
ZINC: ZINC000385349427
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).