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BioLiP

PDB CCD ID: 65Q
Number of entries in BioLiP: 1
Chemical formula: C14 H11 F3 N4 O S2
InChI: InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-3-7(5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
InChIKey: DAABFILHHVUIKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(Sc2cccc(OC(F)(F)F)c2)sc3nc(N)nc(N)c13
ACDLabs 12.01c23sc(Sc1cc(OC(F)(F)F)ccc1)c(c2c(N)nc(n3)N)C
OpenEye OEToolkits 2.0.4Cc1c2c(nc(nc2sc1Sc3cccc(c3)OC(F)(F)F)N)N
Name:5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
ZINC: ZINC000584905178
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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