SEQ2FUN

BioLiP

PDB CCD ID: FP0
Number of entries in BioLiP: 1
Chemical formula: C17 H24 O5
InChI: InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1
InChIKey: DFPPNUOWRKIOKO-KWRZAIAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO
OpenEye OEToolkits 1.5.0CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
ACDLabs 10.04O=C(OC3CC2(C4(C(OC3C21OC1)C=C(C)CC4)CO)C)C
CACTVS 3.341CC(=O)O[CH]1C[C]2(C)[C]3(CO)CCC(=C[CH]3O[CH]1[C]24CO4)C
CACTVS 3.341CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)CCC(=C[C@H]3O[C@H]1[C@@]24CO4)C
Name:(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate;
15-decalonectrin
ZINC: ZINC000048643520
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).