BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7X

Number of entries in BioLiP:

Chemical formula:

C27 H34 F6 O6 Si

InChI:

InChI=1S/C27H34F6O6Si/c1-5-25(37,6-2)16-39-23-11-9-19(14-21(23)27(31,32)33)40(3,4)18-8-10-22(20(13-18)26(28,29)30)38-15-17(34)7-12-24(35)36/h8-11,13-14,17,34,37H,5-7,12,15-16H2,1-4H3,(H,35,36)/t17-/m1/s1

InChIKey:

FOBWZYOIZWJMHE-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(O)(CC)COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(c(c2)C(F)(F)F)OCC(CCC(=O)O)O)O
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(c(c2)C(F)(F)F)OC[C@H](CCC(=O)O)O)O
CACTVS 3.385	CCC(O)(CC)COc1ccc(cc1C(F)(F)F)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(c2)C(F)(F)F

Name:

(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-(trifluoromethyl)phenyl]-dimethyl-silyl]-2-(trifluoromethyl)phenoxy]-4-oxidanyl-pentanoic 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).