BioLiP

PDB

BioLiP

PDB CCD ID:

1TJ

Number of entries in BioLiP:

Chemical formula:

C19 H12 O5

InChI:

InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,20-21H,7H2,1H3

InChIKey:

DFEGERWDHVCALR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(O)c2c(CC(=O)C3=C2C(=O)c4cccc(O)c4C3=O)c1
ACDLabs 12.01	O=C2C4=C(C(=O)c1c(O)cccc12)C(=O)Cc3cc(cc(O)c34)C
OpenEye OEToolkits 1.7.6	Cc1cc2c(c(c1)O)C3=C(C(=O)C2)C(=O)c4c(cccc4O)C3=O

Name:

1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione;
11-DEOXY-6-OXYLANDOMYCINONE

ZINC:

ZINC000103522380

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).