BioLiP

PDB

BioLiP

PDB CCD ID:

A1L74

Number of entries in BioLiP:

Chemical formula:

C29 H44 O6 Si

InChI:

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

InChIKey:

OUTAWAKGHUBDDX-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(c(c1C)C)[Si](C)(C)c2ccc(c(c2C)C)OC[C@H](CCC(=O)O)O)O
CACTVS 3.385	CCC(O)(CC)COc1ccc(c(C)c1C)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2C
CACTVS 3.385	CCC(O)(CC)COc1ccc(c(C)c1C)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2C
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(c(c1C)C)[Si](C)(C)c2ccc(c(c2C)C)OCC(CCC(=O)O)O)O

Name:

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