Chemical Components in the PDB

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T3N : Summary

Code

T3N

One-letter code

X

Molecule name

2-(4-acetamidophenoxy)ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(4-acetamidophenoxy)ethanoic acid

Formula

C10 H11 N O4

Formal charge

0

Molecular weight

209.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1ccc(OCC(O)=O)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccc(cc1)OCC(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(OCC(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccc(cc1)OCC(=O)O

IUPAC InChI

InChI=1S/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

IUPAC InChI key

LYJCGBYEVXKOST-UHFFFAOYSA-N
T3N

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

2020-12-14

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned