BioLiP

PDB

BioLiP

PDB CCD ID:

HC8

Number of entries in BioLiP:

Chemical formula:

C16 H16 O5

InChI:

InChI=1S/C16H16O5/c1-8(17)4-10-5-11-6-12(21-3)7-13(19)15(11)16(20)14(10)9(2)18/h5-7,19-20H,4H2,1-3H3

InChIKey:

BONGITCDOWZART-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC
CACTVS 3.341	COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1
ACDLabs 10.04	O=C(C)Cc1cc2c(c(O)c1C(=O)C)c(O)cc(OC)c2

Name:

1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one

ZINC:

ZINC000058632501

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).