SEQ2FUN

BioLiP

PDB CCD ID: A1L7Z
Number of entries in BioLiP: 2
Chemical formula: C29 H44 O6 Si
InChI: InChI=1S/C29H44O6Si/c1-7-21-17-24(12-14-26(21)34-19-23(30)11-16-28(31)32)36(5,6)25-13-15-27(22(8-2)18-25)35-20-29(33,9-3)10-4/h12-15,17-18,23,30,33H,7-11,16,19-20H2,1-6H3,(H,31,32)/t23-/m0/s1
InChIKey: GKOWYUYIKZRUDT-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(ccc1OC[CH](O)CCC(O)=O)[Si](C)(C)c2ccc(OCC(O)(CC)CC)c(CC)c2
OpenEye OEToolkits 2.0.7CCc1cc(ccc1OC[C@H](CCC(=O)O)O)[Si](C)(C)c2ccc(c(c2)CC)OCC(CC)(CC)O
CACTVS 3.385CCc1cc(ccc1OC[C@@H](O)CCC(O)=O)[Si](C)(C)c2ccc(OCC(O)(CC)CC)c(CC)c2
OpenEye OEToolkits 2.0.7CCc1cc(ccc1OCC(CCC(=O)O)O)[Si](C)(C)c2ccc(c(c2)CC)OCC(CC)(CC)O
Name:(4~{S})-5-[2-ethyl-4-[[3-ethyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]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).