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- ChemComp-IXT: (2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: IXT
NameName: (2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide

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Chemical information

Composition
Formula: C22H23BrN4O4 / Number of atoms: 54 / Formula weight: 487.346 / Formal charge: 0
Others

5sgl

Type: non-polymer / PDB classification: HETAIN / Three letter code: IXT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGL
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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

ACDLabs 12.01COc1cc(cc(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1cccn1
CACTVS 3.385CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 2.0.7CCOC(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3)OC)Br)OC

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SMILES CANONICAL

CACTVS 3.385CCO[C@H](C(=O)N\N=C\c1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 2.0.7CCO[C@@H](c1ccc(cc1)n2cccn2)C(=O)N/N=C/c3cc(c(c(c3)OC)Br)OC

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InChI

InChI 1.03InChI=1S/C22H23BrN4O4/c1-4-31-21(16-6-8-17(9-7-16)27-11-5-10-25-27)22(28)26-24-14-15-12-18(29-2)20(23)19(13-15)30-3/h5-14,21H,4H2,1-3H3,(H,26,28)/b24-14+/t21-/m0/s1

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InChIKey

InChI 1.03BZLLDUWCQPWMTL-GQBLCDNYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(~{E})-(4-bromanyl-3,5-dimethoxy-phenyl)methylideneamino]-2-ethoxy-2-(4-pyrazol-1-ylphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-5sgl:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccc(cc1)[C@H](OCC)C(=O)N\\N=C\\c2cc(c(Br)c(c2)OC)OC)n3nccc3, micromolar IC50=0.001626

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