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BioLiP

PDB CCD ID: 3TK
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O S2
InChI: InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)
InChIKey: LHMBJRUBDQYYSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3ccccc3)cn2)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3ccccc3)C
ACDLabs 12.01O=C(Nc1ncc(s1)Cc2ccccc2)CSc3nc(cc(n3)C)C
Name:N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
ChEMBL: CHEMBL3769988
ZINC: ZINC000000818843
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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