BioLiP

PDB

BioLiP

PDB CCD ID:

GJK

Number of entries in BioLiP:

Chemical formula:

C11 H12 O3

InChI:

InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+

InChIKey:

AFWKBSMFXWNGRE-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)C=Cc1ccc(c(c1)OC)O
OpenEye OEToolkits 2.0.6	CC(=O)/C=C/c1ccc(c(c1)OC)O
CACTVS 3.385	COc1cc(C=CC(C)=O)ccc1O
CACTVS 3.385	COc1cc(/C=C/C(C)=O)ccc1O

Name:

(~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one

ChEMBL:

CHEMBL106509

ZINC:

ZINC000000008046

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).