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- ChemComp-0BV: phenanthren-9-ylacetaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: 0BV
NameName: phenanthren-9-ylacetaldehyde / Synonyms: 9-ethylphenanthrene, oxidized and bound form

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Chemical information

Composition
Formula: C16H12O / Number of atoms: 29 / Formula weight: 220.266 / Formal charge: 0
Others

3uas

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0BV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UAS
History
Create componentNov 28, 2011
Initial releaseJan 4, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01O=CCc2cc3c(c1c2cccc1)cccc3
CACTVS 3.370O=CCc1cc2ccccc2c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(c3c2cccc3)CC=O

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SMILES CANONICAL

CACTVS 3.370O=CCc1cc2ccccc2c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(c3c2cccc3)CC=O

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InChI

InChI 1.03InChI=1S/C16H12O/c17-10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-8,10-11H,9H2

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InChIKey

InChI 1.03GLWZSGUBBSQBKG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01phenanthren-9-ylacetaldehyde
OpenEye OEToolkits 1.7.62-phenanthren-9-ylethanal

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PDB entries

Showing all 1 items

PDB-3uas:
Cytochrome P450 2B4 covalently bound to the mechanism-based inactivator 9-ethynylphenanthrene

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