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- ChemComp-MK3: 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methyliden... -

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Basic information

EntryDatabase: PDB chemical components / ID: MK3
NameName: 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide
Synonyms: 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C20H15N5O2S / Number of atoms: 43 / Formula weight: 389.43 / Formal charge: 0
Others

3ka0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MK3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KA0
History
Create componentOct 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.352Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(sc4c3)C(=O)N=C)n1
OpenEye OEToolkits 1.7.0C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccnc(n4)N

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SMILES CANONICAL

CACTVS 3.352Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(sc4c3)C(=O)N=C)n1
OpenEye OEToolkits 1.7.0C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccnc(n4)N

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InChI

InChI 1.03InChI=1S/C20H15N5O2S/c1-22-19(27)17-9-12-3-2-11(8-16(12)28-17)14-10-13(4-5-15(14)26)24-18-6-7-23-20(21)25-18/h2-10,26H,1H2,(H3,21,23,24,25)

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InChIKey

InChI 1.03KCQAKLMJFBAMFX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3ka0:
MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide

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