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BioLiP

PDB CCD ID: A1IQP
Number of entries in BioLiP: 1
Chemical formula: C30 H48 O2 Si
InChI: InChI=1S/C30H48O2Si/c1-21(11-10-18-33(7,8)29(3,4)5)26-15-16-27-23(12-9-17-30(26,27)6)13-14-24-19-25(31)20-28(32)22(24)2/h13-14,21,25-28,31-32H,2,9,11-12,15-17,19-20H2,1,3-8H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,30-/m1/s1
InChIKey: PXYICUQZBKYXSJ-JJADZVGUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](CC#C[Si](C)(C)C(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
OpenEye OEToolkits 2.0.7C[C@H](CC#C[Si](C)(C)C(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
CACTVS 3.385C[CH](CC#C[Si](C)(C)C(C)(C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.7CC(CC#C[Si](C)(C)C(C)(C)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-[~{tert}-butyl(dimethyl)silyl]pent-4-yn-2-yl]-7~{a}-methyl-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, Peter L 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).

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