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BioLiP

PDB CCD ID: F1G
Number of entries in BioLiP: 1
Chemical formula: C10 H10 F3 N3 O S2
InChI: InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
InChIKey: HDKGQVZBBSICLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1nn(c2sc(cc12)C(=O)NCCS)C
CACTVS 3.341Cn1nc(c2cc(sc12)C(=O)NCCS)C(F)(F)F
OpenEye OEToolkits 1.5.0Cn1c2c(cc(s2)C(=O)NCCS)c(n1)C(F)(F)F
Name:1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
DrugBank: DB07733
ZINC: ZINC000038189539
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)(download the PDF file).
  • 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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