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- ChemComp-MK2: N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: MK2
NameName: N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
Synonyms: N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C19H14N6O / Number of atoms: 40 / Formula weight: 342.354 / Formal charge: 0
Others

3kc3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KC3
History
Create componentOct 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 11.02n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5
CACTVS 3.352Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N

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SMILES CANONICAL

CACTVS 3.352Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N

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InChI

InChI 1.03InChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24)

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InChIKey

InChI 1.03IQDDLNJTLVXFQA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.1N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3kc3:
MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine

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