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BioLiP Library

PDB CCD ID: YTJ
Number of entries in BioLiP: 1
Chemical formula: C26 H20 Cl N3 O3
InChI: InChI=1S/C26H20ClN3O3/c1-32-9-10-33-23-12-19(11-21(27)14-23)25-13-20(24-7-3-2-5-18(24)15-28)17-30(26(25)31)22-6-4-8-29-16-22/h2-8,11-14,16-17H,9-10H2,1H3
InChIKey: QRCHFFNDYYKHQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
ACDLabs 12.01N#Cc1ccccc1C1=CN(c2cnccc2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1
OpenEye OEToolkits 2.0.7COCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
Name:2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile
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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