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

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Basic information

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

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Chemical information

Composition
Formula: C15H12N2O3 / Number of atoms: 32 / Formula weight: 268.267 / Formal charge: 0
Others

6nli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KTM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NLI
History
Create componentJan 13, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c21cccc(c1C(NC2=O)=O)NCc3c(cccc3)O
CACTVS 3.385Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1CNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O

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InChI

InChI 1.03InChI=1S/C15H12N2O3/c18-12-7-2-1-4-9(12)8-16-11-6-3-5-10-13(11)15(20)17-14(10)19/h1-7,16,18H,8H2,(H,17,19,20)

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InChIKey

InChI 1.03LGIZVMOUWUZRKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6nli:
1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11)

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