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BioLiP

PDB CCD ID: FW1
Number of entries in BioLiP: 1
Chemical formula: C23 H36 O6
InChI: InChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1
InChIKey: JWXDGEQLSBXQMO-FXMNBVRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)COC(=O)C)O)C)COC
CACTVS 3.370COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)[CH](C)COC(C)=O
ACDLabs 12.01O=C(OCC(C2=C1C(O)C(O)C(C3C(=CC1(C)C(O)C2)C(CC3)COC)C)C)C
OpenEye OEToolkits 1.7.2C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C@H](C)COC(=O)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@H](C)COC(C)=O
Name:Fusicoccin A aglycone;
(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydr odicyclopenta[a,d][8]annulen-3-yl]propyl acetate
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)(download the PDF file).
  • 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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