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BioLiP

PDB CCD ID: 2Y0
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N6 O3 S3
InChI: InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
InChIKey: ULNBDBXWVRBZMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N
CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
ACDLabs 12.01O=S(=O)(NCCOc1cccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C
Name:N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide;
N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide
ChEMBL: CHEMBL2426565
ZINC: ZINC000096283901
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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