BioLiP

PDB

BioLiP

PDB CCD ID:

RHN

Number of entries in BioLiP:

Chemical formula:

C15 H8 O6

InChI:

InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

InChIKey:

FCDLCPWAQCPTKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3
CACTVS 3.370	OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(=O)O)C2=O

Name:

4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;
Rhein;
Rhubarb Yellow

ChEMBL:

CHEMBL418068

DrugBank:

DB13174

ZINC:

ZINC000004098704

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).