BioLiP

PDB

BioLiP

PDB CCD ID:

5KL

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O2

InChI:

InChI=1S/C11H13NO2/c1-12(2)8-7-11(14)9-5-3-4-6-10(9)13/h3-8,13H,1-2H3/b8-7+

InChIKey:

SVBCOAAIOJDZNC-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(C)/C=C/C(=O)c1ccccc1O
CACTVS 3.385 OpenEye OEToolkits 1.9.2	CN(C)C=CC(=O)c1ccccc1O
ACDLabs 12.01	CN(\C=C\C(=O)c1c(cccc1)O)C
CACTVS 3.385	CN(C)\C=C\C(=O)c1ccccc1O

Name:

(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one

ChEMBL:

CHEMBL3819619

ZINC:

ZINC000000169464

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).