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BioLiP

PDB CCD ID: XF1
Number of entries in BioLiP: 2
Chemical formula: C26 H20 Cl N3 O2
InChI: InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
InChIKey: KFGXONJZGIXSGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
CACTVS 3.385CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
ACDLabs 12.01C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl
Name:2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
ChEMBL: CHEMBL4853536
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).
  • 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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