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BioLiP

PDB CCD ID: 639
Number of entries in BioLiP: 1
Chemical formula: C23 H17 N7
InChI: InChI=1S/C23H17N7/c1-14-9-18-10-17(12-25)5-8-20(18)15(2)21(14)29-23-27-13-26-22(30-23)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,27,28,29,30)
InChIKey: KPKGAKOSWKZAAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N
ACDLabs 12.01c1(ccc(cc1)C#N)Nc4ncnc(Nc3c(c2c(cc(cc2)C#N)cc3C)C)n4
CACTVS 3.385Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N
Name:6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile
ChEMBL: CHEMBL3622392
ZINC: ZINC000263620664
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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