BioLiP

PDB

BioLiP

PDB CCD ID:

J6S

Number of entries in BioLiP:

Chemical formula:

C12 H9 N O5

InChI:

InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+

InChIKey:

YFKMPGYOVOFESP-ZPUQHVIOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-]
OpenEye OEToolkits 2.0.6	c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[O-]
CACTVS 3.385	OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O-])=O
CACTVS 3.385	OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]([O-])=O
ACDLabs 12.01	C(C([C@H]=C\C=C\c1ccc([N+](=O)[O-])cc1)=O)(O)=O

Name:

(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid;
4-nitro-cinnamylidenepyruvate, bound form

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).