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- ChemComp-3PL: 3-PHENYLPROPANAL -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PL
NameName: 3-phenylpropanal

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Chemical information

Composition
Formula: C9H10O / Number of atoms: 20 / Formula weight: 134.175 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PL
History
Create componentJan 14, 2005
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 10.04O=CCCc1ccccc1
CACTVS 3.341O=CCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC=O

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SMILES CANONICAL

CACTVS 3.341O=CCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC=O

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InChI

InChI 1.03InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

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InChIKey

InChI 1.03YGCZTXZTJXYWCO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-phenylpropanal
OpenEye OEToolkits 1.5.03-phenylpropanal

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PDB entries

Showing all 6 items

PDB-1y3g:
Crystal Structure of a Silanediol Protease Inhibitor Bound to Thermolysin

PDB-2xah:
Crystal structure of LSD1-CoREST in complex with (+)-trans-2- phenylcyclopropyl-1-amine

PDB-2xcg:
Tranylcypromine-inhibited human monoamine oxidase B in complex with 2- (2-benzofuranyl)-2-imidazoline

PDB-2xfo:
tranylcypromine-inhibited human monoamine oxidase B Ile199Ala mutant in complex with 2-(2-benzofuranyl)-2-imidazoline

PDB-2xfu:
Human monoamine oxidase B with tranylcypromine

PDB-4us9:
Aldehyde Oxidoreductase from Desulfovibrio gigas (MOP), soaked with 3- phenylpropionaldehyde

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