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BioLiP

PDB CCD ID: XZB
Number of entries in BioLiP: 1
Chemical formula: C21 H20 F3 N3 O3 S2
InChI: InChI=1S/C21H20F3N3O3S2/c1-27-11-16(12-3-2-4-13(9-12)21(22,23)24)18-15(20(27)28)10-17(31-18)19(25)26-14-5-7-32(29,30)8-6-14/h2-4,9-11,14H,5-8H2,1H3,(H2,25,26)
InChIKey: UCISVEKCUIGBJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F
Name:N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide
ChEMBL: CHEMBL3770949
ZINC: ZINC000231374627
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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