SEQ2FUN

BioLiP

PDB CCD ID: A1L75
Number of entries in BioLiP: 1
Chemical formula: C29 H44 O6 Si
InChI: InChI=1S/C29H44O6Si/c1-9-29(33,10-2)18-35-28-21(5)15-25(16-22(28)6)36(7,8)24-13-19(3)27(20(4)14-24)34-17-23(30)11-12-26(31)32/h13-16,23,30,33H,9-12,17-18H2,1-8H3,(H,31,32)
InChIKey: NBCWQJGLMDGMMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(COc1c(cc(cc1C)[Si](C)(C)c2cc(c(c(c2)C)OC[C@H](CCC(=O)O)O)C)C)O
OpenEye OEToolkits 2.0.7CCC(CC)(COc1c(cc(cc1C)[Si](C)(C)c2cc(c(c(c2)C)OCC(CCC(=O)O)O)C)C)O
CACTVS 3.385CCC(O)(CC)COc1c(C)cc(cc1C)[Si](C)(C)c2cc(C)c(OC[CH](O)CCC(O)=O)c(C)c2
CACTVS 3.385CCC(O)(CC)COc1c(C)cc(cc1C)[Si](C)(C)c2cc(C)c(OC[C@@H](O)CCC(O)=O)c(C)c2
Name:(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3,5-dimethyl-phenyl]-dimethyl-silyl]-2,6-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).