BioLiP

PDB

BioLiP

PDB CCD ID:

XIZ

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O2

InChI:

InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+

InChIKey:

SSAYTINUCCRGDR-OWOJBTEDSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)\C=C\c1ccncc1
CACTVS 3.352	OC(=O)C=Cc1ccncc1
OpenEye OEToolkits 1.6.1	c1cnccc1C=CC(=O)O
OpenEye OEToolkits 1.6.1	c1cnccc1\C=C\C(=O)O
CACTVS 3.352	OC(=O)\C=C\c1ccncc1

Name:

(E)-PYRIDIN-4-YL-ACRYLIC ACID;
(2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID

ChEMBL:

CHEMBL1615293

ZINC:

ZINC000000161450

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).