BioLiP

PDB

BioLiP

PDB CCD ID:

XXP

Number of entries in BioLiP:

Chemical formula:

C6 H5 N O6

InChI:

InChI=1S/C6H5NO6/c8-3-4(7(12)13)1-2-5(9)6(10)11/h1-3,8H,(H,10,11)/b2-1-,4-3+

InChIKey:

UDOBAQIWFWMQMT-BXTBVDPRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(=CC(=O)C(=O)O)C(=CO)[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)C(/C=C\C(=O)C(=O)O)=C/O
CACTVS 3.341	OC=C(C=CC(=O)C(O)=O)[N+]([O-])=O
CACTVS 3.341	O\C=C(/C=C\C(=O)C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	C(=C/C(=O)C(=O)O)/C(=C\O)/[N+](=O)[O-]

Name:

2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID

ZINC:

ZINC000034951246

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).