BioLiP

PDB

BioLiP

PDB CCD ID:

XX3

Number of entries in BioLiP:

Chemical formula:

C6 H5 N O6

InChI:

InChI=1S/C6H5NO6/c8-5-2-1-4(7(10)11)3-6(5,9)13-12/h1-3,9,12H/t6-/m0/s1

InChIKey:

FWUJUIQFDWUIAR-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.341	OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	C1=CC(=O)C(C=C1[N+](=O)[O-])(O)OO
CACTVS 3.341	OO[C]1(O)C=C(C=CC1=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	C1=CC(=O)[C@@](C=C1[N+](=O)[O-])(O)OO
ACDLabs 10.04	O=[N+]([O-])C1=CC(OO)(O)C(=O)C=C1

Name:

(1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE

ZINC:

ZINC000058638950

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).