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- ChemComp-JTZ: (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: JTZ
NameName: (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol

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Chemical information

Composition
Formula: C15H23NO2 / Number of atoms: 41 / Formula weight: 249.349 / Formal charge: 0
Others

3nya

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JTZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NYA
History
Create componentJul 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O(c1ccccc1C\C=C)CC(O)CNC(C)C
CACTVS 3.370CC(C)NC[CH](O)COc1ccccc1CC=C
OpenEye OEToolkits 1.7.0CC(C)NCC(COc1ccccc1CC=C)O

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SMILES CANONICAL

CACTVS 3.370CC(C)NC[C@H](O)COc1ccccc1CC=C
OpenEye OEToolkits 1.7.0CC(C)NC[C@@H](COc1ccccc1CC=C)O

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InChI

InChI 1.03InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1

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InChIKey

InChI 1.03PAZJSJFMUHDSTF-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-(propan-2-ylamino)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol
OpenEye OEToolkits 1.7.0(2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

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PDB entries

Showing all 5 items

PDB-3nya:
Crystal structure of the human beta2 adrenergic receptor in complex with the neutral antagonist alprenolol

PDB-6oba:
The beta2 adrenergic receptor bound to a negative allosteric modulator

PDB-6prz:
XFEL beta2 AR structure by ligand exchange from Alprenolol to Alprenolol.

PDB-6ps2:
XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol.

PDB-8jjo:
Cryo-EM structure of the beta2AR-mBRIL/1b3 Fab/Glue complex with an antagonist

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