BioLiP

PDB

BioLiP

PDB CCD ID:

9F6

Number of entries in BioLiP:

Chemical formula:

C14 H11 N O2

InChI:

InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+

InChIKey:

CRWNZUBUBIULHB-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)C=Cc2cccnc2)O
ACDLabs 12.01	Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2
CACTVS 3.385	Oc1ccccc1C(=O)C=Cc2cccnc2
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)/C=C/c2cccnc2)O
CACTVS 3.385	Oc1ccccc1C(=O)/C=C/c2cccnc2

Name:

(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one

ChEMBL:

CHEMBL3192537

ZINC:

ZINC000003898710

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).