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BioLiP

PDB CCD ID: IYA
Number of entries in BioLiP: 4
Chemical formula: C23 H20 F N3 O3 S
InChI: InChI=1S/C23H20FN3O3S/c1-15(28)27-18-4-2-5-19(12-18)29-10-3-11-30-22-21-20(13-31-23(21)26-14-25-22)16-6-8-17(24)9-7-16/h2,4-9,12-14H,3,10-11H2,1H3,(H,27,28)
InChIKey: XDPJVACQLSQIPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)OCCCOc2c3c(csc3ncn2)c4ccc(cc4)F
CACTVS 3.385CC(=O)Nc1cccc(OCCCOc2ncnc3scc(c4ccc(F)cc4)c23)c1
ACDLabs 12.01CC(=O)Nc1cccc(c1)OCCCOc1ncnc2scc(c12)c1ccc(F)cc1
Name:N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide
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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