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BioLiP

PDB CCD ID: GW7
Number of entries in BioLiP: 2
Chemical formula: C21 H17 Cl F N3 O S
InChI: InChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26)
InChIKey: ABWPTSQSOHEFDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F
CACTVS 3.341CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1
ACDLabs 10.04Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC
Name:N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
ZINC: ZINC000038969783
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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