SEQ2FUN

BioLiP

PDB CCD ID: A1L7Y
Number of entries in BioLiP: 1
Chemical formula: C25 H34 Cl2 O6 Si
InChI: InChI=1S/C25H34Cl2O6Si/c1-5-25(31,6-2)16-33-23-11-9-19(14-21(23)27)34(3,4)18-8-10-22(20(26)13-18)32-15-17(28)7-12-24(29)30/h8-11,13-14,17,28,31H,5-7,12,15-16H2,1-4H3,(H,29,30)/t17-/m0/s1
InChIKey: WUCFPULJDHVZFU-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(COc1ccc(cc1Cl)[Si](C)(C)c2ccc(c(c2)Cl)OCC(CCC(=O)O)O)O
CACTVS 3.385CCC(O)(CC)COc1ccc(cc1Cl)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)c(Cl)c2
OpenEye OEToolkits 2.0.7CCC(CC)(COc1ccc(cc1Cl)[Si](C)(C)c2ccc(c(c2)Cl)OC[C@H](CCC(=O)O)O)O
CACTVS 3.385CCC(O)(CC)COc1ccc(cc1Cl)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(Cl)c2
Name:(4~{S})-5-[2-chloranyl-4-[[3-chloranyl-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).