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- ChemComp-2TN: 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TN
NameName: 2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)ethanamide
Synonyms: ATENOLOL

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Chemical information

Composition
Formula: C14H22N2O3 / Number of atoms: 41 / Formula weight: 266.336 / Formal charge: 0
Others

2nuv

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 2TN / Model coordinates PDB-ID: 2NUV
History
Create componentNov 16, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1ccc(cc1)CC(=O)N)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03METKIMKYRPQLGS-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[4-({(2R)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide
OpenEye OEToolkits 1.5.02-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanamide

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PDB entries

Showing all 3 items

PDB-2nuv:
Crystal structure of the complex of C-terminal lobe of bovine lactoferrin with atenolol at 2.25 A resolution

PDB-2otf:
Crystal structure of the complex formed between phospholipase A2 and atenolol at 1.95 A resolution

PDB-2oub:
Crystal structure of the complex formed between phospholipase A2 and atenolol at 2.75 A resolution

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