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BioLiP Library

PDB CCD ID: ZJ2
Number of entries in BioLiP: 1
Chemical formula: C24 H19 N7 O
InChI: InChI=1S/C24H19N7O/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-14-21(32)29-20-13-27-24(30-23(20)31)28-19-7-5-17(12-26)6-8-19/h3-8,10-11,13H,14H2,1-2H3,(H,29,32)(H,27,28,30)/b4-3+
InChIKey: QRFWWEONRMHITJ-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1N2CC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)C=CC#N
CACTVS 3.385Cc1cc(/C=C/C#N)cc(C)c1N2CC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
ACDLabs 12.01N#Cc1ccc(cc1)Nc1ncc2NC(=O)CN(c2n1)c1c(C)cc(\C=C\C#N)cc1C
CACTVS 3.385Cc1cc(C=CC#N)cc(C)c1N2CC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1N2CC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)/C=C/C#N
Name:4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-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)(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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