BioLiP

PDB

BioLiP

PDB CCD ID:

P7Q

Number of entries in BioLiP:

Chemical formula:

C20 H16 O6

InChI:

InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1

InChIKey:

LQIPGPPZCXJWKY-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12
OpenEye OEToolkits 2.0.7	CC1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O)O
OpenEye OEToolkits 2.0.7	C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O)O
CACTVS 3.385	COc1cccc2C(=O)c3c4C(=O)C[C@](C)(O)Cc4cc(O)c3C(=O)c12

Name:

(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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).