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BioLiP

PDB CCD ID: JRU
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N5 O5 S
InChI: InChI=1S/C21H23N5O5S/c1-13(2)32(28,29)18-8-6-5-7-15(18)24-20-22-12-23-21(26-20)25-16-11-14(19(27)31-4)9-10-17(16)30-3/h5-13H,1-4H3,(H2,22,23,24,25,26)
InChIKey: WOTRNTLJTKFKBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
Name:methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate;
ortho-cresol,2-methylphenol
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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