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- ChemComp-EK7: 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EK7
NameName: 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

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Chemical information

Composition
Formula: C19H17N5OS / Number of atoms: 43 / Formula weight: 363.436 / Formal charge: 0
Others

4fv4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EK7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FV4
History
Create componentJul 6, 2012
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(C)C
CACTVS 3.370CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12
OpenEye OEToolkits 1.7.6CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O

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SMILES CANONICAL

CACTVS 3.370CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12
OpenEye OEToolkits 1.7.6CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O

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InChI

InChI 1.03InChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12/h3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23)

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InChIKey

InChI 1.03AGUVBYOGMNUYPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
OpenEye OEToolkits 1.7.69-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

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PDB entries

Showing all 1 items

PDB-4fv4:
Crystal Structure of the ERK2 complexed with EK7

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