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- ChemComp-5M2: (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5M2
NameName: (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

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Chemical information

Composition
Formula: C13H11NO4 / Number of atoms: 29 / Formula weight: 245.231 / Formal charge: 0
Others

5ecv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5M2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ECV
History
Create componentOct 21, 2015
Initial releaseOct 26, 2016
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

CACTVS 3.385Cc1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O
OpenEye OEToolkits 2.0.4Cc1c2cc[nH]c2ccc1C(=O)C=C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1c(ccc2[nH]ccc12)C(=O)\C=C(/O)C(O)=O
OpenEye OEToolkits 2.0.4Cc1c2cc[nH]c2ccc1C(=O)/C=C(/C(=O)O)\O

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InChI

InChI 1.03InChI=1S/C13H11NO4/c1-7-8-4-5-14-10(8)3-2-9(7)11(15)6-12(16)13(17)18/h2-6,14,16H,1H3,(H,17,18)/b12-6-

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InChIKey

InChI 1.03QJSXAVSRYGOMTR-SDQBBNPISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

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PDB entries

Showing all 1 items

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

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