BioLiP

PDB

BioLiP

PDB CCD ID:

2X7

Number of entries in BioLiP:

Chemical formula:

C6 H5 N O2

InChI:

InChI=1S/C6H5NO2/c7-5-3-1-2-4-9-6(5)8/h1-4,7H/b7-5+

InChIKey:

HQPIXVSGYRVKOL-FNORWQNLSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N=C1C=CC=COC1=O
OpenEye OEToolkits 1.7.6	C1=CC(=N)C(=O)OC=C1
OpenEye OEToolkits 1.7.6	[H]/N=C/1\C=CC=COC1=O
ACDLabs 12.01	O=C1OC=CC=CC1=[N@H]

Name:

(3E)-3-iminooxepin-2(3H)-one;
(4Z,6Z)-3-iminooxepin-2(3H)-one

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).