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BioLiP

PDB CCD ID: YO9
Number of entries in BioLiP: 1
Chemical formula: C23 H17 N7 O
InChI: InChI=1S/C23H17N7O/c1-14-10-17(4-3-9-24)11-15(2)20(14)30-21-19(28-23(30)31)13-26-22(29-21)27-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H,28,31)(H,26,27,29)/b4-3+
InChIKey: NSCZUKITHKGKLS-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1N2c3c(cnc(n3)Nc4ccc(cc4)C#N)NC2=O)C)C=CC#N
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1N2c3c(cnc(n3)Nc4ccc(cc4)C#N)NC2=O)C)/C=C/C#N
ACDLabs 12.01N#Cc1ccc(cc1)Nc1ncc2NC(=O)N(c2n1)c1c(C)cc(\C=C\C#N)cc1C
CACTVS 3.385Cc1cc(/C=C/C#N)cc(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
CACTVS 3.385Cc1cc(C=CC#N)cc(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
Name:4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]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).
  • 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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