BioLiP

PDB

BioLiP

PDB CCD ID:

HJJ

Number of entries in BioLiP:

Chemical formula:

C21 H22 O4

InChI:

InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

InChIKey:

DBMJZOMNXBSRED-OQLLNIDSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C)C
OpenEye OEToolkits 2.0.6	CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/C)C
CACTVS 3.385	CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3OC(=O)C=Cc13
ACDLabs 12.01	c1(c3c(cc2OC(C=Cc12)=O)occ3)OC\C=C(/C)CC/C=C(\C)C
CACTVS 3.385	CC(C)=CCCC(C)=CCOc1c2ccoc2cc3OC(=O)C=Cc13

Name:

4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one

ChEMBL:

CHEMBL1078442

ZINC:

ZINC000001658570

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).