BioLiP

PDB

BioLiP

PDB CCD ID:

P7K

Number of entries in BioLiP:

Chemical formula:

C20 H16 O5

InChI:

InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1

InChIKey:

XZLGWJORNHETKI-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O
CACTVS 3.385	COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12
OpenEye OEToolkits 2.0.7	C[C@]1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O
CACTVS 3.385	COc1cccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c12

Name:

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

ChEMBL:

CHEMBL2152477

ZINC:

ZINC000006067381

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).