SEQ2FUN

BioLiP

PDB CCD ID: SJC
Number of entries in BioLiP: 1
Chemical formula: C37 H61 N O9
InChI: InChI=1S/C37H61NO9/c1-8-35(3,4)45-21-27-30(41)31(42)32(43)34(46-27)47-33-26(39)18-36(5)13-12-23(20-44-7)25(36)17-37(6)28(40)16-24(29(33)37)22(2)19-38-14-10-9-11-15-38/h8,17,22-23,26-28,30-34,39-43H,1,9-16,18-21H2,2-7H3/b25-17-/t22-,23-,26-,27-,28+,30-,31+,32-,33+,34-,36+,37+/m1/s1
InChIKey: YTAKJTRHNAPYIG-SNBKJTGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](CN1CCCCC1)C2=C3[C@H]([C@@H](C[C@@]\4(CC[C@@H](/C4=C/[C@]3([C@H](C2)O)C)COC)C)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(C)(C)C=C)O)O)O
OpenEye OEToolkits 2.0.7CC(CN1CCCCC1)C2=C3C(C(CC4(CCC(C4=CC3(C(C2)O)C)COC)C)O)OC5C(C(C(C(O5)COC(C)(C)C=C)O)O)O
CACTVS 3.385COC[CH]1CC[C]2(C)C[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CN5CCCCC5
CACTVS 3.385COC[C@H]1CC[C@@]\2(C)C[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CN5CCCCC5
Name:Fusicoccin 31;
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
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).