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BioLiP

PDB CCD ID: 1K9
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F3 N3 O3 S2
InChI: InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F
CACTVS 3.370FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
Name:1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL3392845
ZINC: ZINC000095803998
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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