BioLiP

PDB

BioLiP

PDB CCD ID:

NEK

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O4

InChI:

InChI=1S/C10H11NO4/c12-9-3-1-8(2-4-9)7-11-15-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/b11-7+

InChIKey:

RWWIOUDUCKNDSJ-YRNVUSSQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=NOCCC(=O)O)O
CACTVS 3.385	OC(=O)CCON=Cc1ccc(O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=N/OCCC(=O)O)O
CACTVS 3.385	OC(=O)CCO\N=C\c1ccc(O)cc1

Name:

3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid

ChEMBL:

CHEMBL4761303

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).