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- ChemComp-D2H: 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2H
NameName: 5-[(1E,3R)-2-(2-methoxyphenyl)-3-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

3nxy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NXY
History
Create componentJul 19, 2010
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 12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C(C)CC)N
CACTVS 3.370CC[CH](C)C(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC
OpenEye OEToolkits 1.7.0CCC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC

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SMILES CANONICAL

CACTVS 3.370CC[C@@H](C)C(=C/c1coc2nc(N)nc(N)c12)\c3ccccc3OC
OpenEye OEToolkits 1.7.0CC[C@@H](C)/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC

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InChI

InChI 1.03InChI=1S/C19H22N4O2/c1-4-11(2)14(13-7-5-6-8-15(13)24-3)9-12-10-25-18-16(12)17(20)22-19(21)23-18/h5-11H,4H2,1-3H3,(H4,20,21,22,23)/b14-9+/t11-/m1/s1

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InChIKey

InChI 1.03GGNUJBNONVTLHE-ZECSTPGPSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3nxy:
Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro 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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