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BioLiP

PDB CCD ID: JT4
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N5 O4 S
InChI: InChI=1S/C20H23N5O4S/c1-13(2)30(26,27)18-8-6-5-7-15(18)23-19-21-12-22-20(25-19)24-16-11-14(28-3)9-10-17(16)29-4/h5-13H,1-4H3,(H2,21,22,23,24,25)
InChIKey: PGEVTSPIPOQOQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)OC
CACTVS 3.385COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
Name:~{N}4-(2,5-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
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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