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- ChemComp-25U: 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 25U
NameName: 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C19H18N6 / Number of atoms: 43 / Formula weight: 330.386 / Formal charge: 0
Others

4kbn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 25U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KBN
History
Create componentMay 1, 2013
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / 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 12.01n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3

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SMILES CANONICAL

CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3

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InChI

InChI 1.03InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)

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InChIKey

InChI 1.03UEZKDWYIIOOENX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.66-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-4kbn:
human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine

PDB-4or7:
Klebsiella pneumoniae dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

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