BioLiP

PDB

BioLiP

PDB CCD ID:

FN0

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O
CACTVS 3.385	CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)[C@@]2(C(F)(F)F)O
CACTVS 3.385	CC(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, 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).