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BioLiP

PDB CCD ID: 2Y1
Number of entries in BioLiP: 2
Chemical formula: C21 H26 F N5 O2 S2
InChI: InChI=1S/C21H26FN5O2S2/c1-4-5-16-19(12(2)30-21-25-17(23)11-18(24)26-21)27-20(31-16)13-6-7-14(28-3)15(10-13)29-9-8-22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H4,23,24,25,26)/t12-/m1/s1
InChIKey: MGRJEGAUWXSZGM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1sc(nc1[C@@H](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
CACTVS 3.385CCCc1sc(nc1[CH](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)N
ACDLabs 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)C(Sc3nc(N)cc(n3)N)C
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N
Name:(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine;
2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
ZINC: ZINC000223775728
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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