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BioLiP

PDB CCD ID: A21
Number of entries in BioLiP: 4
Chemical formula: C13 H12 F4 N2 O S
InChI: InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChIKey: KNHNFKZUNFPPQE-MADCSZMMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F
ACDLabs 10.04O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
CACTVS 3.341C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
OpenEye OEToolkits 1.5.0CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F
Name:(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
ChEMBL: CHEMBL218006
DrugBank: DB07310
ZINC: ZINC000014953779
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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