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BioLiP

PDB CCD ID: 4KT
Number of entries in BioLiP: 3
Chemical formula: C24 H24 N4 O3
InChI: InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
InChIKey: JKDVQSBZXOTCNO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
OpenEye OEToolkits 1.9.2COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N
Name:4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
ChEMBL: CHEMBL2312148
ZINC: ZINC000095594868
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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