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BioLiP

PDB CCD ID: 1XD
Number of entries in BioLiP: 2
Chemical formula: C21 H15 F2 N3 O3 S
InChI: InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27)
InChIKey: YECCIJSXGJHBSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2
ACDLabs 12.01Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F
Name:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
ZINC: ZINC000098208049
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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