Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1ANB : Summary

Code

A1ANB

One-letter code

X

Molecule name

2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
OpenEye OEToolkits 2.0.7 2-oxidanyl-~{N}-(2,4,6-trimethylphenyl)ethanamide

Formula

C11 H15 N O2

Formal charge

0

Molecular weight

193.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1c(C)cc(C)cc1C)CO
SMILES CACTVS 3.385 Cc1cc(C)c(NC(=O)CO)c(C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)C)NC(=O)CO)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c(NC(=O)CO)c(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)C)NC(=O)CO)C

IUPAC InChI

InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)

IUPAC InChI key

XXCOYYOVKYXTIE-UHFFFAOYSA-N
A1ANB

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned