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BioLiP

PDB CCD ID: 0KS
Number of entries in BioLiP: 2
Chemical formula: C16 H13 F6 N O3 S
InChI: InChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3
InChIKey: CNVKZYLQZYULJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C)c2ccccc2
CACTVS 3.370CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
Name:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
ChEMBL: CHEMBL203682
ZINC: ZINC000001906924
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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