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BioLiP Library

PDB CCD ID: 18V
Number of entries in BioLiP: 2
Chemical formula: C20 H24 F N5 O2 S2
InChI: InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
InChIKey: FZFMUZLLFBZGTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
ACDLabs 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N
Name:2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
ChEMBL: CHEMBL2426558
ZINC: ZINC000095921211
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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