BioLiP

PDB

BioLiP

PDB CCD ID:

A1JBK

Number of entries in BioLiP:

Chemical formula:

C16 H14 O5

InChI:

InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1

InChIKey:

HMUJXQRRKBLVOO-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)O)O
CACTVS 3.385	COc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)[C@H]2CC(=O)c3c(cc(cc3O2)O)O

Name:

(2~{R})-2-(4-methoxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

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).