BioLiP

PDB

BioLiP

PDB CCD ID:

A1L78

Number of entries in BioLiP:

Chemical formula:

C29 H44 O6 Si

InChI:

InChI=1S/C29H44O6Si/c1-7-29(33,8-2)20-35-27-15-13-25(18-22(27)6)36(9-3,10-4)24-12-14-26(21(5)17-24)34-19-23(30)11-16-28(31)32/h12-15,17-18,23,30,33H,7-11,16,19-20H2,1-6H3,(H,31,32)/t23-/m1/s1

InChIKey:

ACMSFXPVKXNDEF-HSZRJFAPSA-N

SMILES:

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

Name:

(4~{S})-5-[4-[diethyl-[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]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).