SEQ2FUN

BioLiP

PDB CCD ID: SJ4
Number of entries in BioLiP: 1
Chemical formula: C30 H50 O9
InChI: InChI=1S/C30H50O9/c1-14(2)18-10-21(31)30(6)11-19-16(12-35-7)8-9-17(19)15(3)23(32)27(22(18)30)38-28-25(34)24(33)26-20(37-28)13-36-29(4,5)39-26/h14-17,19-21,23-28,31-34H,8-13H2,1-7H3/t15-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,30+/m1/s1
InChIKey: FCNSWQFLGXKIIS-QNUBNVCASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)(C)C)O)O)C(C)C)O)C)COC
CACTVS 3.385COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(C[CH](O)[C]5(C)C[CH]12)C(C)C
CACTVS 3.385COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(C[C@H](O)[C@]5(C)C[C@H]12)C(C)C
OpenEye OEToolkits 2.0.7CC1C2CCC(C2CC3(C(CC(=C3C(C1O)OC4C(C(C5C(O4)COC(O5)(C)C)O)O)C(C)C)O)C)COC
Name:Fusicoccin J-acetonide;
(4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-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).