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- ChemComp-JDD: N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JDD
NameName: N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide

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Chemical information

Composition
Formula: C24H28N6O2 / Number of atoms: 60 / Formula weight: 432.518 / Formal charge: 0
Others

5g0v

Type: non-polymer / PDB classification: HETAIN / Three letter code: JDD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G0V
History
Create componentMar 22, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 3.385CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4
OpenEye OEToolkits 1.7.6CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4
OpenEye OEToolkits 1.7.6CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4

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InChI

InChI 1.03InChI=1S/C24H28N6O2/c1-25-23(31)18-29(20-10-15-28(16-11-20)22-5-2-3-12-26-22)24(32)17-19-6-8-21(9-7-19)30-14-4-13-27-30/h2-9,12-14,20H,10-11,15-18H2,1H3,(H,25,31)

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InChIKey

InChI 1.03YEXLLXYWKQMRML-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5g0v:
InhA in complex with a DNA encoded library hit

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