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BioLiP

PDB CCD ID: 25Z
Number of entries in BioLiP: 1
Chemical formula: C17 H12 F3 N3 O S
InChI: InChI=1S/C17H12F3N3OS/c18-17(19,20)11-6-4-5-10(9-11)13(24)14-15(21)23-16(25-14)22-12-7-2-1-3-8-12/h1-9H,21H2,(H,22,23)
InChIKey: DMSXJUBZGKCYAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccc(c3)C(F)(F)F)N
CACTVS 3.370Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccccc3
Name:[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
ChEMBL: CHEMBL2377836
ZINC: ZINC000095920875
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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