SEQ2FUN

BioLiP

PDB CCD ID: KUJ
Number of entries in BioLiP: 2
Chemical formula: C35 H54 O8
InChI: InChI=1S/C35H54O8/c1-19(11-13-26(37)14-12-21(3)32-22(4)16-29(42-32)24(6)40-7)15-25(17-36)34-27-10-8-9-20(2)30(27)23(5)33(43-34)31-28(38)18-41-35(31)39/h12,14-15,19-24,26-27,29-30,32,34,36-37H,8-11,13,16-18H2,1-7H3/b14-12+,25-15+,33-31+/t19-,20-,21+,22+,23+,24+,26+,27+,29-,30-,32+,34-/m1/s1
InChIKey: RLWRBBXSBCBSGG-HASGRZBRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCCC2C1C(C(=C3C(=O)COC3=O)OC2C(=CC(C)CCC(C=CC(C)C4C(CC(O4)C(C)OC)C)O)CO)C
ACDLabs 12.01C(\C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C(C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=O)COC4=O)O
OpenEye OEToolkits 2.0.7C[C@@H]1CCC[C@H]2[C@H]1[C@@H](/C(=C\3/C(=O)COC3=O)/O[C@@H]2/C(=C/[C@H](C)CC[C@@H](/C=C/[C@H](C)[C@H]4[C@H](C[C@@H](O4)[C@H](C)OC)C)O)/CO)C
CACTVS 3.385CO[C@@H](C)[C@H]1C[C@H](C)[C@@H](O1)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](C)\C=C(/CO)[C@H]2OC(\[C@@H](C)[C@H]3[C@H](C)CCC[C@H]23)=C4/C(=O)COC4=O
CACTVS 3.385CO[CH](C)[CH]1C[CH](C)[CH](O1)[CH](C)C=C[CH](O)CC[CH](C)C=C(CO)[CH]2OC([CH](C)[CH]3[CH](C)CCC[CH]23)=C4C(=O)COC4=O
Name:(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
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).