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BioLiP

PDB CCD ID: 2XL
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N5 O2 S2
InChI: InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)
InChIKey: UFTDEMPMKXDHOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)O)OC)CSc3nc(cc(n3)N)N
ACDLabs 12.01n1c(c(sc1c2cc(O)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O)c3
Name:5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol;
5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol
ChEMBL: CHEMBL2426568
ZINC: ZINC000096283898
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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