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BioLiP

PDB CCD ID: FJA
Number of entries in BioLiP: 2
Chemical formula: C21 H34 O4
InChI: InChI=1S/C21H34O4/c1-11(2)15-8-17(22)21(4)9-16-13(10-25-5)6-7-14(16)12(3)19(23)20(24)18(15)21/h9,11-14,17,19-20,22-24H,6-8,10H2,1-5H3/b16-9-/t12-,13-,14+,17+,19-,20-,21+/m1/s1
InChIKey: YZZBBYUVOSVRJT-KFPAJSSTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)C(C)C
ACDLabs 12.01O(C)CC3C2=CC1(C(=C(C(C)C)CC1O)C(O)C(O)C(C2CC3)C)C
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC
OpenEye OEToolkits 1.7.2CC1C\2CCC(/C2=C/C3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC
CACTVS 3.370COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)C(C)C
Name:Fusicoccin J aglycone;
(1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclop enta[a,d][8]annulene-1,4,5-triol
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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