SEQ2FUN

BioLiP

PDB CCD ID: M85
Number of entries in BioLiP: 8
Chemical formula: C18 H19 N3 O
InChI: InChI=1S/C18H19N3O/c1-20-11-13-3-2-4-16(9-13)22-12-14-5-6-15-7-8-18(19)21-17(15)10-14/h2-10,20H,11-12H2,1H3,(H2,19,21)
InChIKey: QFZGTQOWVVISDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCc1cccc(c1)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
Name:7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
ChEMBL: CHEMBL3736586
ZINC: ZINC000263620934
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).