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- ChemComp-6TU: (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TU
NameName: (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid

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Chemical information

Composition
Formula: C19H17NO4 / Number of atoms: 41 / Formula weight: 323.343 / Formal charge: 0
Others

5lch

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LCH
History
Create componentJun 22, 2016
Initial releaseFeb 15, 2017
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 3.385COc1cccc(c1)N2[CH](CC=C)c3cccc(C(O)=O)c3C2=O
OpenEye OEToolkits 2.0.5COc1cccc(c1)N2C(c3cccc(c3C2=O)C(=O)O)CC=C

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)N2[C@@H](CC=C)c3cccc(C(O)=O)c3C2=O
OpenEye OEToolkits 2.0.5COc1cccc(c1)N2[C@H](c3cccc(c3C2=O)C(=O)O)CC=C

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InChI

InChI 1.03InChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1

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InChIKey

InChI 1.03PDSXXDOIHKJRKJ-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5lch:
VIM-2 metallo-beta-lactamase in complex with (S)-1-allyl-2-(3-methoxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 42)

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