BioLiP

PDB

BioLiP

PDB CCD ID:

EMO

Number of entries in BioLiP:

Chemical formula:

C15 H10 O5

InChI:

InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

InChIKey:

RHMXXJGYXNZAPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O
ACDLabs 10.04	O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C
CACTVS 3.341	Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

Name:

3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE;
EMODIN

ChEMBL:

CHEMBL289277

DrugBank:

DB07715

ZINC:

ZINC000003824868

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).