BioLiP

PDB

BioLiP

PDB CCD ID:

0ER

Number of entries in BioLiP:

Chemical formula:

C16 H14 O7

InChI:

InChI=1S/C16H14O7/c1-7-6-10(19)12(13(14(7)20)16(22)23-2)15(21)11-8(17)4-3-5-9(11)18/h3-6,17-20H,1-2H3

InChIKey:

RHLYWFLKBXEUTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1O)C(=O)OC)C(=O)c2c(cccc2O)O)O
CACTVS 3.385	COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O

Name:

methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate

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).