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BioLiP

PDB CCD ID: 9Y2
Number of entries in BioLiP: 2
Chemical formula: C16 H17 F2 N3 O2 S
InChI: InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKey: KEUJAGGJGBWRFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2)F
CACTVS 3.385CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
Name:4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
ChEMBL: CHEMBL1671936
ZINC: ZINC000035308313
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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