BioLiP

PDB

BioLiP

PDB CCD ID:

A1IB9

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O3

InChI:

InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2/b2-1+

InChIKey:

LGXXEDSIJZHDBN-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC=Cc1ccc(cc1)[N](=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CCO)N(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/CO)N(=O)=O
CACTVS 3.385	OC/C=C/c1ccc(cc1)[N](=O)=O

Name:

4-nitro-cinnamaldehyde;
(~{E})-3-(4-nitrophenyl)prop-2-en-1-ol

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).