BioLiP

PDB

BioLiP

PDB CCD ID:

A1L77

Number of entries in BioLiP:

Chemical formula:

C33 H52 O6 Si

InChI:

InChI=1S/C33H52O6Si/c1-7-11-19-40(20-12-8-2,29-15-17-31(26(6)22-29)39-24-33(37,9-3)10-4)28-14-16-30(25(5)21-28)38-23-27(34)13-18-32(35)36/h14-17,21-22,27,34,37H,7-13,18-20,23-24H2,1-6H3,(H,35,36)/t27-/m0/s1

InChIKey:

VIAQTQKQQPBVMW-MHZLTWQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC[Si](CCCC)(c1ccc(c(c1)C)OC[C@H](CCC(=O)O)O)c2ccc(c(c2)C)OCC(CC)(CC)O
OpenEye OEToolkits 2.0.7	CCCC[Si](CCCC)(c1ccc(c(c1)C)OCC(CCC(=O)O)O)c2ccc(c(c2)C)OCC(CC)(CC)O
CACTVS 3.385	CCCC[Si](CCCC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2
CACTVS 3.385	CCCC[Si](CCCC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2

Name:

(4~{S})-5-[4-[dibutyl-[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).