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BioLiP

PDB CCD ID: T8O
Number of entries in BioLiP: 2
Chemical formula: C7 H7 F2 N S
InChI: InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKey: ODJCIHKBMUREOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1N)SC(F)F
CACTVS 3.385Nc1ccc(SC(F)F)cc1
ACDLabs 12.01FC(F)Sc1ccc(N)cc1
Name:4-[(difluoromethyl)sulfanyl]aniline
ZINC: ZINC000002572376
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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