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- ChemComp-CQ6: 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: CQ6
NameName: 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C14H22N4O3S / Number of atoms: 44 / Formula weight: 326.414 / Formal charge: 0
Others

4zzm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZZM
History
Create componentApr 13, 2015
Initial releaseMay 27, 2015
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
OpenEye OEToolkits 1.7.6CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
OpenEye OEToolkits 1.7.6CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3

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InChI

InChI 1.03InChI=1S/C14H22N4O3S/c1-2-22(19,20)18-6-3-11-9-15-14(17-13(11)10-18)16-12-4-7-21-8-5-12/h9,12H,2-8,10H2,1H3,(H,15,16,17)

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InChIKey

InChI 1.03IYULUKZVVYXBLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-4zzm:
Human ERK2 in complex with an irreversible inhibitor

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