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BioLiP Library

PDB CCD ID: XEY
Number of entries in BioLiP: 1
Chemical formula: C23 H13 Cl2 N3 O
InChI: InChI=1S/C23H13Cl2N3O/c24-18-8-16(9-19(25)11-18)22-10-17(21-6-2-1-4-15(21)12-26)14-28(23(22)29)20-5-3-7-27-13-20/h1-11,13-14H
InChIKey: KXGLBZMRWKVPSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)Cl)c4cccnc4
CACTVS 3.385Clc1cc(Cl)cc(c1)C2=CC(=CN(c3cccnc3)C2=O)c4ccccc4C#N
ACDLabs 12.01c1(cc(cc(c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)Cl)Cl
Name:2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-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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