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- ChemComp-DH6: CINNAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DH6
NameName: cinnamide

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Chemical information

Composition
Formula: C9H9NO / Number of atoms: 20 / Formula weight: 147.174 / Formal charge: 0
Others

5a3o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DH6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A3O
History
Create componentJun 3, 2015
Initial releaseJul 22, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / 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

CACTVS 3.385NC(=O)C=Cc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=CC(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)\C=C\c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)/C=C/C(=O)N

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InChI

InChI 1.03InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+

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InChIKey

InChI 1.03APEJMQOBVMLION-VOTSOKGWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(E)-3-phenylprop-2-enamide

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PDB entries

Showing all 1 items

PDB-5a3o:
Crystal structure of the LecB lectin from Pseudomonas aeruginosa in complex with Methyl 6-(cinnamido)-6-deoxy-alpha-D-mannopyranoside at 1.6 ansgtrom

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