+Open data
-Basic information
Entry | Database: PDB chemical components / ID: ITN | ||
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Name | Name: Wikipedia | Wikipedia - Itaconic acid: Itaconic acid (also termed methylidenesuccinic acid and 2-methylidenebutanedioic acid) is a fatty acid containing five carbons (carbon notated as C), two of which are in carboxyl groups (notated as -CO2H) and two others which are double bonded together (i.e., C=C). (itaconic acid's chemical formula is C5H6O4, see adjacent figure and dicarboxylic acids)... | |
-Chemical information
Composition | Formula: C5H6O4 / Number of atoms: 15 / Formula weight: 130.099 / Formal charge: 0 | ||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KTP | ||||
History |
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External links | UniChem / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
CACTVS 3.385 | OpenEye OEToolkits 2.0.5 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 2.0.5 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
OpenEye OEToolkits 2.0.5 |
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-PDB entries
Showing all 6 items
PDB-5ktp:
Crystal structure of Pyrococcus horikoshii quinolinate synthase (NadA) with bound itaconate and Fe4S4 cluster
PDB-6xpp:
Crystal structure of itaconate modified Mycobaterium tuberculosis isocitrate lyase
PDB-7cp1:
Crystal structure of isocitrate lyase in complex with succinate and itaconate
PDB-7rbx:
Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from Brucella melitensis biovar Abortus 2308 bound to itaconic acid
PDB-7w06:
Itaconate inducible LysR-Type Transcriptional regulator (ITCR) in complex with itaconate (SeMet labeled), Space group C121.
PDB-7w07:
Itaconate inducible LysR-Type Transcriptional regulator (ITCR) in complex with itaconate, Space group C121.