BioLiP

PDB

BioLiP

PDB CCD ID:

W9B

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(=O)O)(C(F)(F)F)O
ACDLabs 12.01	OC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(C(=O)O)C(F)(F)F
CACTVS 3.385	CC(C)(C)c1cc(c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)(F)F)O)O)C(C)(C)C
CACTVS 3.385	CC(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, Lydia 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).