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BioLiP

PDB CCD ID: O5L
Number of entries in BioLiP: 2
Chemical formula: C22 H18 F3 N3 O3 S
InChI: InChI=1S/C22H18F3N3O3S/c23-22(24,25)18-11-13(1-10-19(18)32-17-8-6-16(26)7-9-17)12-31-28-21(30)15-4-2-14(3-5-15)20(27)29/h1-11H,12,26H2,(H2,27,29)(H,28,30)
InChIKey: GMAGLFSPJHGYAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N)C(=O)NOCc2ccc(c(c2)C(F)(F)F)Sc3ccc(cc3)N
CACTVS 3.385NC(=O)c1ccc(cc1)C(=O)NOCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F
Name:N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide
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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