BioLiP

PDB

BioLiP

PDB CCD ID:

31J

Number of entries in BioLiP:

Chemical formula:

C17 H22 O6

InChI:

InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3

InChIKey:

CREFVEORJKJSQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O
ACDLabs 12.01	O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C
OpenEye OEToolkits 1.9.2	Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O

Name:

7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one

ZINC:

ZINC000098208370

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).