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BioLiP

PDB CCD ID: 294
Number of entries in BioLiP: 2
Chemical formula: C19 H18 F3 N O6 S
InChI: InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
InChIKey: FOSWRYKPHVPIDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)C(=O)NO
ACDLabs 10.04O=S(=O)(c2ccc(Oc1ccc(cc1)C(F)(F)F)cc2)C3(C(=O)NO)CCOCC3
CACTVS 3.341ONC(=O)C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)cc2
Name:N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
ChEMBL: CHEMBL1229868
DrugBank: DB06945
ZINC: ZINC000024177188
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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