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- ChemComp-5ER: (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5ER
NameName: (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid

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Chemical information

Composition
Formula: C12H9NO4 / Number of atoms: 26 / Formula weight: 231.204 / Formal charge: 0
Others

5drc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5ER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DRC
History
Create componentSep 16, 2015
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c2c(c1c(cccc1)n2)C([C@H]=C(C(O)=O)O)=O
CACTVS 3.385OC(=O)C(O)=CC(=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C(=O)C=C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C(O)=C\C(=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/C(=O)O)\O

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InChI

InChI 1.03InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13,15H,(H,16,17)/b11-5-

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InChIKey

InChI 1.03SELLASZPQWXBBE-WZUFQYTHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
OpenEye OEToolkits 1.9.2(Z)-4-(1H-indol-3-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5drc:
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid

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