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- ChemComp-EWH: ~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: EWH
NameName: ~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Synonyms: SM1-71

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Chemical information

Composition
Formula: C24H26ClN7O / Number of atoms: 59 / Formula weight: 463.963 / Formal charge: 0
Others

6ges

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GES
History
Create componentApr 27, 2018
Initial releaseFeb 27, 2019
Modify synonymsMar 1, 2021
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

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4NC(=O)C=C)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4NC(=O)C=C)Cl

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InChI

InChI 1.03InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)

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InChIKey

InChI 1.03SCMLGVPMSXTUNC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ges:
Crystal structure of ERK1 covalently bound to SM1-71

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