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BioLiP

PDB CCD ID: A6E
Number of entries in BioLiP: 1
Chemical formula: C13 H16 F N O2 S
InChI: InChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)17-8-5-13(16)15-6-9-18-10-7-15/h1-4H,5-10H2
InChIKey: WKRDDFLIYSQAFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(OCCC(=O)N2CCSCC2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1OCCC(=O)N2CCSCC2)F
Name:3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
ZINC: ZINC000000107275
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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