Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NEK : Summary

Code

NEK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid

Formula

C10 H11 N O4

Formal charge

0

Molecular weight

209.199 Da

SMILES

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

IUPAC 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+

IUPAC InChI key

RWWIOUDUCKNDSJ-YRNVUSSQSA-N
NEK

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-26

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned