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- ChemComp-EKB: 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EKB
NameName: 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C18H22N4O3 / Number of atoms: 47 / Formula weight: 342.392 / Formal charge: 0
Others

3jvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JVX
History
Create componentSep 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC
CACTVS 3.352CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.352CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)

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InChIKey

InChI 1.03VPNXKXUNASBBLU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.026-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.16-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-3jvx:
Crystal structure of Bacillus anthracis dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120A)

PDB-3jwc:
Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120A)

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