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BioLiP

PDB CCD ID: 6ZP
Number of entries in BioLiP: 28
Chemical formula: C23 H15 N3 O
InChI: InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
InChIKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4ccccn4
CACTVS 3.385O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4
ACDLabs 12.01N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4
Name:2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
ChEMBL: CHEMBL1214124
DrugBank: DB08883
ZINC: ZINC000030691797
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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