SEQ2FUN

BioLiP

PDB CCD ID: A1IQO
Number of entries in BioLiP: 1
Chemical formula: C26 H36 O2 Si
InChI: InChI=1S/C26H36O2Si/c1-19-21(17-23(27)18-25(19)28)12-11-20-9-8-15-26(2)22(13-14-24(20)26)10-6-7-16-29(3,4)5/h11-12,22-25,27-28H,1,8-9,13-15,17-18H2,2-5H3/b20-11+,21-12-/t22-,23+,24-,25-,26+/m0/s1
InChIKey: SVRDOTHFFYRNNJ-DEIDFBEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#C[Si](C)(C)C
CACTVS 3.385C[C]12CCCC(=CC=C3C[CH](O)C[CH](O)C3=C)[CH]1CC[CH]2C#CC#C[Si](C)(C)C
OpenEye OEToolkits 2.0.7CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#C[Si](C)(C)C
CACTVS 3.385C[C@]12CCCC(=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)/[C@@H]1CC[C@@H]2C#CC#C[Si](C)(C)C
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
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).