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- ChemComp-CBG: PROPANAL -

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Basic information

EntryDatabase: PDB chemical components / ID: CBG
NameName: propanal

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Chemical information

Composition
Formula: C3H6O / Number of atoms: 10 / Formula weight: 58.079 / Formal charge: 0
Others

1cpi

PNL

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBG / Model coordinates PDB-ID: 1CPI / Replaces: PNL
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / SwissLipids / ZINC / 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=CCC
CACTVS 3.341CCC=O
OpenEye OEToolkits 1.5.0CCC=O

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SMILES CANONICAL

CACTVS 3.341CCC=O
OpenEye OEToolkits 1.5.0CCC=O

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InChI

InChI 1.03InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

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InChIKey

InChI 1.03NBBJYMSMWIIQGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04propanal
OpenEye OEToolkits 1.5.0propanal

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PDB entries

Showing all 4 items

PDB-7eth:
Crystal structure of AbHpaI-Zn-pyruvate-propionaldehyde complex, Class II aldolase, HpaI from Acinetobacter baumannii

PDB-9c8a:
Minimal PutA proline dehydrogenase domain (design #2) with the FAD N5 modified with propanal resulting from inactivation with N-allylglycine(replicate #1)

PDB-9c8b:
Minimal PutA proline dehydrogenase domain (design #2) with the FAD N5 modified with propanal resulting from inactivation with N-allylglycine (replicate #2)

PDB-9c8c:
Structure of proline utilization A with the FAD covalently-modified by propanal resulting from inactivation with N-allylglycine

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