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BioLiP

PDB CCD ID: FO6
Number of entries in BioLiP: 1
Chemical formula: C27 H36 O3
InChI: InChI=1S/C27H36O3/c1-19-21(17-22(28)18-24(19)29)11-10-20-9-8-15-27(5)23(20)12-16-26(27,4)14-7-6-13-25(2,3)30/h10-11,22-24,28-30H,1,8-9,12,15-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,26+,27+/m1/s1
InChIKey: PDMZSGSAGZTHDO-ZDIXCSTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C#CC#CC(C)(C)O
OpenEye OEToolkits 2.0.7C[C@@]1(CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)C#CC#CC(C)(C)O
CACTVS 3.385CC(C)(O)C#CC#C[C]1(C)CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
CACTVS 3.385CC(C)(O)C#CC#C[C@@]1(C)CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-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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