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- ChemComp-SGI: 3-(4-hydroxyphenyl)propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: SGI
NameName: 3-(4-hydroxyphenyl)propanamide

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Chemical information

Composition
Formula: C9H11NO2 / Number of atoms: 23 / Formula weight: 165.189 / Formal charge: 0
Others

2r9k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SGI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R9K
History
Create componentSep 19, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C(N)CCc1ccc(O)cc1
CACTVS 3.341NC(=O)CCc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)N)O

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SMILES CANONICAL

CACTVS 3.341NC(=O)CCc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)N)O

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InChI

InChI 1.03InChI=1S/C9H11NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-2,4-5,11H,3,6H2,(H2,10,12)

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InChIKey

InChI 1.03OEHZEBOCZWCVMK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(4-hydroxyphenyl)propanamide
OpenEye OEToolkits 1.5.03-(4-hydroxyphenyl)propanamide

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PDB entries

Showing all 1 items

PDB-2r9k:
Crystal Structure of Misteltoe Lectin I in Complex with Phloretamide

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