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- ChemComp-URO: (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: URO
NameName: (2E)-3-(1H-imidazol-4-yl)acrylic acid

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Chemical information

Composition
Formula: C6H6N2O2 / Number of atoms: 16 / Formula weight: 138.124 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: URO
History
Create componentFeb 5, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)\C=C\c1ncnc1
CACTVS 3.341OC(=O)C=Cc1c[nH]cn1
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)\C=C\c1c[nH]cn1
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)C=CC(=O)O

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InChI

InChI 1.03InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

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InChIKey

InChI 1.03LOIYMIARKYCTBW-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
OpenEye OEToolkits 1.5.03-(1H-imidazol-4-yl)prop-2-enoic acid

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PDB entries

Showing all 4 items

PDB-1uwk:
The High Resolution Structure of Urocanate Hydratase from Pseudomonas putida in complex with urocanate

PDB-1w1u:
Inactive Urocanase-SA cocrystallized with urocanate

PDB-6t87:
Urocanate reductase in complex with urocanate

PDB-7ned:
Thiourocanate hydratase from Paenibacillus sp. Soil724D2 in complex with cofactor NAD+ and urocanate

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