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- ChemComp-1QZ: 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1QZ
NameName: 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C26H25N5O / Number of atoms: 57 / Formula weight: 423.51 / Formal charge: 0
Others

4keb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1QZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KEB
History
Create componentMay 2, 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 12.01n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3cccc4cnccc34
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3cccc4c3ccnc4

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SMILES CANONICAL

CACTVS 3.370CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3cccc4c3ccnc4

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InChI

InChI 1.03InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1

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InChIKey

InChI 1.03MGLLCDAARSVGLO-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.66-ethyl-5-[(3S)-3-(3-isoquinolin-5-yl-5-methoxy-phenyl)but-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4keb:
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine

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