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BioLiP Library

PDB CCD ID: B2K
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N3 O2 S
InChI: InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)
InChIKey: XUOYIZBDMDPDEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)S(=O)(=O)c2cc(nc(n2)N)C
Name:4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
ChEMBL: CHEMBL1834091
ZINC: ZINC000002562056
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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