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BioLiP

PDB CCD ID: G58
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Cl F N3 O4 S2
InChI: InChI=1S/C25H23ClFN3O4S2/c1-29-16-25(28-17-29)36(33,34)30(15-22-23(26)7-4-8-24(22)27)14-18-9-11-19(12-10-18)20-5-3-6-21(13-20)35(2,31)32/h3-13,16-17H,14-15H2,1-2H3
InChIKey: AYVVQXQFVKEXMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cc(nc1)S(=O)(=O)[N@@](Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F
CACTVS 3.352Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl
OpenEye OEToolkits 1.7.0Cn1cc(nc1)S(=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F
Name:N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide
ChEMBL: CHEMBL1092952
ZINC: ZINC000044460361
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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