BioLiP

PDB

BioLiP

PDB CCD ID:

XX2

Number of entries in BioLiP:

Chemical formula:

C6 H4 N O4

InChI:

InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1

InChIKey:

KJBVYJMPBKCQJZ-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CC(=O)[C](C=C1[N+](=O)[O-])O
ACDLabs 10.04	O=[N+]([O-])C1=CC(O)C(=O)C=C1
CACTVS 3.385	O[C]1C=C(C=CC1=O)[N+]([O-])=O

Name:

1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED

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).