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- ChemComp-SNP: 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: SNP
NameName: 1-(isopropylamino)-3-(1-naphthyloxy)-2-propanol / Synonyms: S-PROPRANOLOL

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Chemical information

Composition
Formula: C16H21NO2 / Number of atoms: 40 / Formula weight: 259.343 / Formal charge: 0
Others

1dy4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNP / Model coordinates PDB-ID: 1DY4
History
Create componentJan 26, 2000
Modify descriptorJun 4, 2011
Modify synonymsJul 5, 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 10.04OC(CNC(C)C)COc2cccc1ccccc12
CACTVS 3.341CC(C)NC[CH](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1cccc2c1cccc2)O

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SMILES CANONICAL

CACTVS 3.341CC(C)NC[C@H](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)NC[C@@H](COc1cccc2c1cccc2)O

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InChI

InChI 1.03InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1

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InChIKey

InChI 1.03AQHHHDLHHXJYJD-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol
OpenEye OEToolkits 1.5.0(2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

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PDB entries

Showing all 4 items

PDB-1dy4:
CBH1 IN COMPLEX WITH S-PROPRANOLOL

PDB-5fuk:
Crystallization of a dimeric heme peroxygenase from the fungus Marasmius rotula

PDB-6ekz:
Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with propranolol

PDB-6ps5:
XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol.

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