BioLiP

PDB

BioLiP

PDB CCD ID:

A1L8A

Number of entries in BioLiP:

Chemical formula:

C32 H42 O6 Si

InChI:

InChI=1S/C32H42O6Si/c1-6-32(36,7-2)22-38-30-17-15-28(20-24(30)4)39(5,26-11-9-8-10-12-26)27-14-16-29(23(3)19-27)37-21-25(33)13-18-31(34)35/h8-12,14-17,19-20,25,33,36H,6-7,13,18,21-22H2,1-5H3,(H,34,35)/t25?,39-/m1/s1

InChIKey:

OGWGETOGIMXEHG-DGXSBJFJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(cc1C)[Si@](C)(c2ccccc2)c3ccc(c(c3)C)OC[C@H](CCC(=O)O)O)O
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(cc1C)[Si](C)(c2ccccc2)c3ccc(c(c3)C)OCC(CCC(=O)O)O)O
CACTVS 3.385	CCC(O)(CC)COc1ccc(cc1C)[Si@](C)(c2ccccc2)c3ccc(OC[C@@H](O)CCC(O)=O)c(C)c3
CACTVS 3.385	CCC(O)(CC)COc1ccc(cc1C)[Si](C)(c2ccccc2)c3ccc(OC[CH](O)CCC(O)=O)c(C)c3

Name:

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