SEQ2FUN

BioLiP

PDB CCD ID: A1L71
Number of entries in BioLiP: 1
Chemical formula: C27 H40 O6 Si
InChI: InChI=1S/C27H40O6Si/c1-7-27(31,8-2)18-33-25-13-11-23(16-20(25)4)34(5,6)22-10-12-24(19(3)15-22)32-17-21(28)9-14-26(29)30/h10-13,15-16,21,28,31H,7-9,14,17-18H2,1-6H3,(H,29,30)/t21-/m0/s1
InChIKey: ZRDFZSBOZQJKGC-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(COc1ccc(cc1C)[Si](C)(C)c2ccc(c(c2)C)OCC(CCC(=O)O)O)O
CACTVS 3.385CCC(O)(CC)COc1ccc(cc1C)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7CCC(CC)(COc1ccc(cc1C)[Si](C)(C)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O)O
CACTVS 3.385CCC(O)(CC)COc1ccc(cc1C)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2
Name:(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-dimethyl-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).