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- ChemComp-D2B: 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2B
NameName: 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C18H20N4O2 / Number of atoms: 44 / Formula weight: 324.377 / Formal charge: 0
Others

3nxo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NXO
History
Create componentJul 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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)C(C)C)N
CACTVS 3.370COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1\C(=C/c2coc3nc(N)nc(N)c23)C(C)C
OpenEye OEToolkits 1.7.0CC(C)/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC

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InChI

InChI 1.03InChI=1S/C18H20N4O2/c1-10(2)13(12-6-4-5-7-14(12)23-3)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h4-10H,1-3H3,(H4,19,20,21,22)/b13-8-

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InChIKey

InChI 1.03ZBHMLBFDTQKTKI-JYRVWZFOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3nxo:
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

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