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- ChemComp-ITN: 2-methylidenebutanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ITN
NameName: 2-methylidenebutanedioic acid

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Chemical information

Composition
Formula: C5H6O4 / Number of atoms: 15 / Formula weight: 130.099 / Formal charge: 0
Others

5ktp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KTP
History
Create componentJul 12, 2016
Initial releaseJul 27, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / 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 3.385OC(=O)CC(=C)C(O)=O
OpenEye OEToolkits 2.0.5C=C(CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC(=C)C(O)=O
OpenEye OEToolkits 2.0.5C=C(CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

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InChIKey

InChI 1.03LVHBHZANLOWSRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-methylidenebutanedioic acid

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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.

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