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BioLiP

PDB CCD ID: A4W
Number of entries in BioLiP: 3
Chemical formula: C9 H9 Cl F N O S
InChI: InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)
InChIKey: FJMFVECBBBBHPH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)F)NC(=O)CCS
CACTVS 3.385Fc1c(Cl)cccc1NC(=O)CCS
Name:~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
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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