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BioLiP

PDB CCD ID: 2XN
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N6 O4 S3
InChI: InChI=1S/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/m1/s1
InChIKey: MBPWFMBRNJJXFY-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)C(C)Sc3nc(cc(n3)N)N
CACTVS 3.385COc1ccc(cc1OCCN[S](C)(=O)=O)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N)n3
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)[C@@H](C)Sc3nc(cc(n3)N)N
ACDLabs 12.01O=S(=O)(NCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C)C
CACTVS 3.385COc1ccc(cc1OCCN[S](C)(=O)=O)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3
Name:N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
ChEMBL: CHEMBL3358097
ZINC: ZINC000224698486
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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