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- ChemComp-E3Z: ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: E3Z
NameName: ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide

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Chemical information

Composition
Formula: C19H16ClN5O / Number of atoms: 42 / Formula weight: 365.816 / Formal charge: 0
Others

6frx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E3Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FRX
History
Create componentFeb 16, 2018
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / 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 3.385Clc1cnc(Nc2ccccc2)nc1Nc3cccc(NC(=O)C=C)c3
OpenEye OEToolkits 2.0.6C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cnc(Nc2ccccc2)nc1Nc3cccc(NC(=O)C=C)c3
OpenEye OEToolkits 2.0.6C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3)Cl

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InChI

InChI 1.03InChI=1S/C19H16ClN5O/c1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13/h2-12H,1H2,(H,22,26)(H2,21,23,24,25)

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InChIKey

InChI 1.03SLKFAKHADUAFCQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6frx:
PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor

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