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BioLiP

PDB CCD ID: XFD
Number of entries in BioLiP: 2
Chemical formula: C27 H20 Cl N3 O2
InChI: InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
InChIKey: UIXRRGFIAVPQEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)OCC4CC4)c5cccnc5
CACTVS 3.385Clc1cc(OCC2CC2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N
ACDLabs 12.01c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc(cc(c3)OCC4CC4)Cl)=C5)=O
Name:2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
ChEMBL: CHEMBL4854767
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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