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BioLiP

PDB CCD ID: 2XJ
Number of entries in BioLiP: 4
Chemical formula: C22 H29 N5 O3 S2
InChI: InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
InChIKey: VSEGZQPURWAQMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(nc(N)c3)N
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3cc(nc(n3)N)N
CACTVS 3.385CCCc1sc(nc1CSc2cc(N)nc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
Name:1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol;
1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
ChEMBL: CHEMBL3358092
ZINC: ZINC000224698309
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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