SEQ2FUN

BioLiP

PDB CCD ID: E05
Number of entries in BioLiP: 1
Chemical formula: C26 H38 O3
InChI: InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1
InChIKey: BQVXPWDQMUNMLU-FIKMVKLPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O
OpenEye OEToolkits 2.0.6CCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O
CACTVS 3.385CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
CACTVS 3.385CC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
ChEMBL: CHEMBL4202828
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).