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BioLiP

PDB CCD ID: 0VO
Number of entries in BioLiP: 1
Chemical formula: C26 H34 O4
InChI: InChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8?,21-10-
InChIKey: ZPQGIRYXMGFFNL-PKSQTMKJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1cc(ccc1)/C(=C\C=C\C(O)(CC)CC)CC)Cc2ccc(c(c2)CO)CO
CACTVS 3.370CC/C(=C/C=C\C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
CACTVS 3.370CCC(=CC=CC(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
OpenEye OEToolkits 1.7.6CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2)CO)CO
Name:(4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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