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BioLiP Library

PDB CCD ID: 8EV
Number of entries in BioLiP: 8
Chemical formula: C19 H18 N4 O
InChI: InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)
InChIKey: QYHMAWINXHLCMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N
OpenEye OEToolkits 2.0.6CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N
CACTVS 3.385CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N
Name:3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
ChEMBL: CHEMBL4116969
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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