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- ChemComp-CIN: 4-CARBOXYCINNAMIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: CIN
NameName: 4-carboxycinnamic acid

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Chemical information

Composition
Formula: C10H8O4 / Number of atoms: 22 / Formula weight: 192.168 / Formal charge: 0
Others

1hab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CIN / Model coordinates PDB-ID: 1HAB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChemicalBook / DrugBank / 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(O)c1ccc(\C=C\C(=O)O)cc1
CACTVS 3.341OC(=O)C=Cc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C=CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)/C=C/c1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+

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InChIKey

InChI 1.03HAEJSGLKJYIYTB-ZZXKWVIFSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(E)-2-carboxyethenyl]benzoic acid
OpenEye OEToolkits 1.5.04-[(E)-3-hydroxy-3-oxo-prop-1-enyl]benzoic acid

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PDB entries

Showing all 3 items

PDB-1hab:
CROSSLINKED HAEMOGLOBIN

PDB-1t6j:
Crystal Structure of Phenylalanine Ammonia Lyase from Rhodosporidium toruloides

PDB-6ahl:
Crystal Structure of HEWL in complex with Cinnamaldehyde (in the aroma form) after 5 hours under fibrillation conditions

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