BioLiP

PDB

BioLiP

PDB CCD ID:

GXM

Number of entries in BioLiP:

Chemical formula:

C10 H7 N O6

InChI:

InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-3-1-2-4-7(6)11(16)17/h1-5,13H,(H,14,15)/b9-5-

InChIKey:

APXXDBVLXHIFHL-UITAMQMPSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ccccc1C([C@H]=C(C(O)=O)O)=O)[N+]([O-])=O
CACTVS 3.385	OC(=O)C(O)=CC(=O)c1ccccc1[N+]([O-])=O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)C=C(C(=O)O)O)[N+](=O)[O-]
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)/C=C(/C(=O)O)\O)[N+](=O)[O-]
CACTVS 3.385	OC(=O)\C(O)=C\C(=O)c1ccccc1[N+]([O-])=O

Name:

(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid

ChEMBL:

CHEMBL1829212

ZINC:

ZINC000101981294

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).