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BioLiP

PDB CCD ID: 2XZ
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N5 O3 S2
InChI: InChI=1S/C20H25N5O3S2/c1-3-4-16-13(11-29-20-24-17(21)10-18(22)25-20)23-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-26/h5-6,9-10,26H,3-4,7-8,11H2,1-2H3,(H4,21,22,24,25)
InChIKey: IFMIBDOPTYIDDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OC)CSc3nc(cc(n3)N)N
CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCO)c3
ACDLabs 12.01n1c(c(sc1c2cc(OCCO)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
Name:2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol;
2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol
ChEMBL: CHEMBL2426570
ZINC: ZINC000096283896
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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