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BioLiP Library

PDB CCD ID: 8F7
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N4
InChI: InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)
InChIKey: RWCOIXDPXHFMEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
ACDLabs 12.01N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N
Name:3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
ChEMBL: CHEMBL4117287
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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