BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZ5

Number of entries in BioLiP:

Chemical formula:

C18 H14 N4 O8

InChI:

InChI=1S/C18H14N4O8/c23-8-10-2-1-9(3-13(10)22(28)29)12-5-15(30-21-12)11-4-14(24)17(19-6-11)18(27)20-7-16(25)26/h1-6,23-24H,7-8H2,(H,20,27)(H,25,26)/q+2

InChIKey:

XQLYMNCUUWZHKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O)[N+2](=O)=O)CO
CACTVS 3.385	OCc1ccc(cc1[N++](=O)=O)c2cc(on2)c3cnc(C(=O)NCC(O)=O)c(O)c3

Name:

2-[[5-[3-[4-(hydroxymethyl)-3-nitro-phenyl]-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

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).