BioLiP

PDB

BioLiP

PDB CCD ID:

A1L76

Number of entries in BioLiP:

Chemical formula:

C31 H44 O6 Si

InChI:

InChI=1S/C31H44O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h7-8,12-15,19-20,25,32,35H,1-2,9-11,16-18,21-22H2,3-6H3,(H,33,34)/t25-/m1/s1

InChIKey:

ACVDDFOGQPPGOI-RUZDIDTESA-N

SMILES:

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

Name:

(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-bis(prop-2-enyl)silyl]-2-methyl-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).