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

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Basic information

EntryDatabase: PDB chemical components / ID: KTV
NameName: 4-{[(3-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

6nlj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NLJ
History
Create componentJan 13, 2019
Initial releaseMay 8, 2019
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 12.01C1(=O)c2c(C(N1)=O)cccc2NCc3cc(O)ccc3
CACTVS 3.385Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O

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InChI

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

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InChIKey

InChI 1.03XKXCBNSHVAFYGP-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6nlj:
1.65 A resolution structure of Apo BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 12)

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