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BioLiP Library

PDB CCD ID: 8J1
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N3 O
InChI: InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)
InChIKey: XVIFXVGFIDKFPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N
ACDLabs 12.01Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC
Name:4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
ChEMBL: CHEMBL4086610
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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