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BioLiP

PDB CCD ID: 6TP
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N4 O3 S2
InChI: InChI=1S/C19H22N4O3S2/c1-19(2,3)23-28(25,26)12-7-5-11(6-8-12)15-9-13-16(27-15)14(18(24)21-4)10-22-17(13)20/h5-10,23H,1-4H3,(H2,20,22)(H,21,24)
InChIKey: FVVCSMCEMMLEGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)[S](=O)(=O)NC(C)(C)C
ACDLabs 12.01O=S(=O)(NC(C)(C)C)c3ccc(c2sc1c(cnc(c1c2)N)C(=O)NC)cc3
OpenEye OEToolkits 1.7.2CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(s2)c(cnc3N)C(=O)NC
Name:4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
ChEMBL: CHEMBL1938654
ZINC: ZINC000073224615
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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