Chemical Components in the PDB

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2TN : Summary

Code

2TN

One-letter code

X

Molecule name

2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE

Synonyms

ATENOLOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[4-({(2R)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide
OpenEye OEToolkits 1.5.0 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanamide

Formula

C14 H22 N2 O3

Formal charge

0

Molecular weight

266.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)Cc1ccc(OCC(O)CNC(C)C)cc1
SMILES CACTVS 3.341 CC(C)NC[CH](O)COc1ccc(CC(N)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
Canonical SMILES CACTVS 3.341 CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)NCC(COc1ccc(cc1)CC(=O)N)O

IUPAC InChI

InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1

IUPAC InChI key

METKIMKYRPQLGS-GFCCVEGCSA-N
2TN

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned