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BioLiP

PDB CCD ID: FN0
Number of entries in BioLiP: 6
Chemical formula: C17 H21 F3 O3
InChI: InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1
InChIKey: RVNOANDLZIIFHB-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O
CACTVS 3.385CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)[C@@]2(C(F)(F)F)O
CACTVS 3.385CC(C)(C)c1cc(c2OC(=O)[C@@](O)(c2c1)C(F)(F)F)C(C)(C)C
Name:(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
ChEMBL: CHEMBL3600959
ZINC: ZINC000002601326
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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