SEQ2FUN

BioLiP

PDB CCD ID: 8J4
Number of entries in BioLiP: 8
Chemical formula: C20 H23 N3 O
InChI: InChI=1S/C20H23N3O/c1-3-14-8-16(12-22-2)10-18(9-14)24-13-15-4-5-17-6-7-20(21)23-19(17)11-15/h4-11,22H,3,12-13H2,1-2H3,(H2,21,23)
InChIKey: OCTNSHZDWVJCQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(CNC)cc(OCc2ccc3ccc(N)nc3c2)c1
ACDLabs 12.01c31nc(N)ccc1ccc(COc2cc(CNC)cc(c2)CC)c3
OpenEye OEToolkits 2.0.6CCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNC
Name:7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
ChEMBL: CHEMBL4117695
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).