BioLiP

PDB

BioLiP

PDB CCD ID:

1L5

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O2

InChI:

InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+

InChIKey:

KFNFMBKUWFTFAE-BQYQJAHWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=N(=O)/C=C(/c1ccccc1)C
OpenEye OEToolkits 1.7.6	CC(=CN(=O)=O)c1ccccc1
CACTVS 3.370	CC(=C[N](=O)=O)c1ccccc1
CACTVS 3.370	CC(=C/[N](=O)=O)\c1ccccc1
OpenEye OEToolkits 1.7.6	C/C(=C\N(=O)=O)/c1ccccc1

Name:

[(1E)-1-nitroprop-1-en-2-yl]benzene

ZINC:

ZINC000071260680

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).