BioLiP

PDB

BioLiP

PDB CCD ID:

LLK

Number of entries in BioLiP:

Chemical formula:

C15 H14 O2

InChI:

InChI=1S/C15H14O2/c1-3-4-15(16)13-6-5-12-10-14(17-2)8-7-11(12)9-13/h3-10H,1-2H3/b4-3+

InChIKey:

MDAHFYAQSIDRGG-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C/C=C/C(=O)c1ccc2cc(ccc2c1)OC
CACTVS 3.385	COc1ccc2cc(ccc2c1)C(=O)C=CC
CACTVS 3.385	COc1ccc2cc(ccc2c1)C(=O)/C=C/C
OpenEye OEToolkits 1.7.6	CC=CC(=O)c1ccc2cc(ccc2c1)OC
ACDLabs 12.01	O=C(c1ccc2c(c1)ccc(OC)c2)/C=C/C

Name:

(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one

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).