BioLiP

PDB

BioLiP

PDB CCD ID:

XFQ

Number of entries in BioLiP:

Chemical formula:

C15 H18 O2

InChI:

InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3

InChIKey:

XVOHELPNOXGRBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CC(=O)c2c(C)coc2CC(=CCC1)C
OpenEye OEToolkits 2.0.7	Cc1coc2c1C(=O)C=C(CCC=C(C2)C)C
CACTVS 3.385	C\C1=C/C(=O)c2c(C)coc2C\C(=C/CC1)C

Name:

furanodienone;
3,6,10-trimethyl-8,11-dihydro-7~{H}-cyclodeca[b]furan-4-one

ZINC:

ZINC000255281944

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).