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BioLiP Library

PDB CCD ID: 8J7
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3
InChI: InChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23)
InChIKey: VJMAXFIJCSRVHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3
CACTVS 3.385CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)CCc3cccc(c3)CNC)N
Name:4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
ChEMBL: CHEMBL4117027
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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