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BioLiP

PDB CCD ID: 2Y8
Number of entries in BioLiP: 2
Chemical formula: C19 H22 F N5 O2 S2
InChI: InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1
InChIKey: PLRSHXVGFPURIR-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)N
ACDLabs 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C
CACTVS 3.385COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N
CACTVS 3.385COc1ccc(cc1OCCF)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N)n3
Name:(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine;
2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
ZINC: ZINC000224698375
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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