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BioLiP

PDB CCD ID: IUI
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F3 N4 O3 S2
InChI: InChI=1S/C17H15F3N4O3S2/c1-8-9(2)23-24-16-12(8)13(21)14(28-16)15(25)22-7-10-3-5-11(6-4-10)29(26,27)17(18,19)20/h3-6H,7,21H2,1-2H3,(H,22,25)
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C
CACTVS 3.385Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)S(=O)(=O)c1ccc(cc1)CNC(=O)c1sc2nnc(C)c(C)c2c1N
Name:5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
ChEMBL: CHEMBL3915634
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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