BioLiP

PDB

BioLiP

PDB CCD ID:

NS8

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O2

InChI:

InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+

InChIKey:

PIAOLBVUVDXHHL-VOTSOKGWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)/C=C/[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)/C=C/c1ccccc1
CACTVS 3.385	[O-][N+](=O)C=Cc1ccccc1
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C=C[N+](=O)[O-]
ACDLabs 12.01	[O-][N+]([C@H]=Cc1ccccc1)=O

Name:

trans beta nitrostyrene

ChEMBL:

CHEMBL230156

ZINC:

ZINC000001700197

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).