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- ChemComp-VXS: 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: VXS
NameName: 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C17H16N2O3 / Number of atoms: 38 / Formula weight: 296.321 / Formal charge: 0
Others

7k5g

Type: non-polymer / PDB classification: HETAIN / Three letter code: VXS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K5G
History
Create componentSep 20, 2020
Initial releaseDec 16, 2020
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

ACDLabs 12.01C(c1c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O
CACTVS 3.385Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCCNc2cccc3c2C(=O)NC3=O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCCNc2cccc3c2C(=O)NC3=O)O

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InChI

InChI 1.03InChI=1S/C17H16N2O3/c20-14-9-2-1-5-11(14)6-4-10-18-13-8-3-7-12-15(13)17(22)19-16(12)21/h1-3,5,7-9,18,20H,4,6,10H2,(H,19,21,22)

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InChIKey

InChI 1.03SNSQGKXXZRXXJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.74-[3-(2-hydroxyphenyl)propylamino]isoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-7k5g:
1.95 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-28

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