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- ChemComp-D2D: 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2D
NameName: 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C19H22N4O2 / Number of atoms: 47 / Formula weight: 338.404 / Formal charge: 0
Others

3nxr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NXR
History
Create componentJul 19, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C)N
CACTVS 3.370COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0CC(C)C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC

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InChI

InChI 1.03InChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+

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InChIKey

InChI 1.03GSEWOBPWXZKJLQ-FMIVXFBMSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.05-[(E)-2-(2-methoxyphenyl)-4-methyl-pent-1-enyl]furo[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-3nxr:
Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase

PDB-3nxx:
Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase

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