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BioLiP

PDB CCD ID: RHN
Number of entries in BioLiP: 4
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:
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3
CACTVS 3.370OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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