SEQ2FUN

BioLiP

PDB CCD ID: A1IQM
Number of entries in BioLiP: 1
Chemical formula: C27 H46 O2 Si
InChI: InChI=1S/C27H46O2Si/c1-19(9-8-16-30(4,5)6)24-13-14-25-21(10-7-15-27(24,25)3)11-12-22-17-23(28)18-26(29)20(22)2/h11-12,19,23-26,28-29H,2,7-10,13-18H2,1,3-6H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey: OTBSZBXRIBUUEI-AVJTYSNKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCC[Si](C)(C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.7C[C@H](CCC[Si](C)(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
OpenEye OEToolkits 2.0.7CC(CCC[Si](C)(C)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
CACTVS 3.385C[C@H](CCC[Si](C)(C)C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-5-trimethylsilylpentan-2-yl]-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).