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BioLiP

PDB CCD ID: TV4
Number of entries in BioLiP: 2
Chemical formula: C15 H15 Br F2 N4 O3 S
InChI: InChI=1S/C15H15BrF2N4O3S/c1-2-5-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)21-8-6-9(16)14(19)20-7-8/h3-4,6-7,22H,2,5H2,1H3,(H2,19,20)(H,21,23)
InChIKey: OJZKGEWGLIEDBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc2cc(NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F)cnc2N
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
OpenEye OEToolkits 1.7.2CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F
Name:N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide
ChEMBL: CHEMBL1945020
ZINC: ZINC000073198117
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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