BioLiP

PDB

BioLiP

PDB CCD ID:

HZX

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O6

InChI:

InChI=1S/C14H12N4O6/c19-10-5-6-11(17-13(10)14(22)15-7-12(20)21)16-8-1-3-9(4-2-8)18(23)24/h1-6,19H,7H2,(H,15,22)(H,16,17)(H,20,21)

InChIKey:

ITMKUXMZMOBJES-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=O)ccc1O
OpenEye OEToolkits 2.0.7	c1cc(ccc1Nc2ccc(c(n2)C(=O)NCC(=O)O)O)[N+](=O)[O-]

Name:

2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

ChEMBL:

CHEMBL5219846

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).