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BioLiP

PDB CCD ID: W9B
Number of entries in BioLiP: 2
Chemical formula: C17 H23 F3 O4
InChI: InChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1
InChIKey: ZEMDUTKBHNQQIG-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(=O)O)(C(F)(F)F)O
ACDLabs 12.01OC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(C(=O)O)C(F)(F)F
CACTVS 3.385CC(C)(C)c1cc(c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)(F)F)O)O)C(C)(C)C
CACTVS 3.385CC(C)(C)c1cc(c(O)c(c1)[C](O)(C(O)=O)C(F)(F)F)C(C)(C)C
Name:(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
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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