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- ChemComp-S41: N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: S41
NameName: N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide

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Chemical information

Composition
Formula: C22H20N6O4 / Number of atoms: 52 / Formula weight: 432.432 / Formal charge: 0
Others

3s41

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S41 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S41
History
Create componentMay 27, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / HMDB / Nikkaji / 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 12.01O=C(N(C)C)c4ncc(Oc2cc(cc1oc(cc12)C)C(=O)Nc3ncc(nc3)C)cn4
CACTVS 3.370CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1
OpenEye OEToolkits 1.7.2Cc1cc2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C

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SMILES CANONICAL

CACTVS 3.370CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1
OpenEye OEToolkits 1.7.2Cc1cc2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C

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InChI

InChI 1.03InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)

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InChIKey

InChI 1.03MASKQITXHVYVFL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide
OpenEye OEToolkits 1.7.2N,N-dimethyl-5-[[2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl]oxy]pyrimidine-2-carboxamide

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PDB entries

Showing all 2 items

PDB-3s41:
Glucokinase in complex with activator and glucose

PDB-4dhy:
Crystal structure of human glucokinase in complex with glucose and activator

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