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- ChemComp-8DY: 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8DY
NameName: 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide

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Chemical information

Composition
Formula: C22H25N5O3S / Number of atoms: 56 / Formula weight: 439.531 / Formal charge: 0
Others

5ul1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8DY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UL1
History
Create componentJan 26, 2017
Initial releaseMay 10, 2017
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

ACDLabs 12.01C(C)(CN(C)C)S(=O)(=O)c3ccc(c1cnc(c(n1)C(=O)Nc2ccccc2)N)cc3
CACTVS 3.385C[CH](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6CC(CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6C[C@@H](CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N

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InChI

InChI 1.03InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)/t15-/m0/s1

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InChIKey

InChI 1.03GNEFGLFGNKFHAR-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide
OpenEye OEToolkits 2.0.63-azanyl-6-[4-[(2~{S})-1-(dimethylamino)propan-2-yl]sulfonylphenyl]-~{N}-phenyl-pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5ul1:
The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR

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