BioLiP

PDB

BioLiP

PDB CCD ID:

96F

Number of entries in BioLiP:

Chemical formula:

C22 H20 O7

InChI:

InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1

InChIKey:

GKTUDYUEHORVMC-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
ACDLabs 12.01	CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C
CACTVS 3.385	CC[C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
OpenEye OEToolkits 2.0.6	CCC(C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O
OpenEye OEToolkits 2.0.6	CC[C@](C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O

Name:

1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione

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).