BioLiP

PDB

BioLiP

PDB CCD ID:

8MK

Number of entries in BioLiP:

Chemical formula:

C10 H10 O2

InChI:

InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+

InChIKey:

OCNIKEFATSKIBE-NSCUHMNNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)\C=C\c1ccc(O)cc1
CACTVS 3.385	CC(=O)C=Cc1ccc(O)cc1
OpenEye OEToolkits 2.0.6	CC(=O)/C=C/c1ccc(cc1)O
OpenEye OEToolkits 2.0.6	CC(=O)C=Cc1ccc(cc1)O

Name:

(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one

ChEMBL:

CHEMBL9184

ZINC:

ZINC000012341464

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).