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- ChemComp-6GF: 6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6GF
NameName: 6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C23H22N6O / Number of atoms: 52 / Formula weight: 398.46 / Formal charge: 0
Others

5j5g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6GF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J5G
History
Create componentApr 6, 2016
Initial releaseMar 8, 2017
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c4(N(Cc1ncccc1)Cc2ccccn2)cc(c3ccc(OC)cc3)nc(n4)N
CACTVS 3.385COc1ccc(cc1)c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.4COc1ccc(cc1)c2cc(nc(n2)N)N(Cc3ccccn3)Cc4ccccn4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.4COc1ccc(cc1)c2cc(nc(n2)N)N(Cc3ccccn3)Cc4ccccn4

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InChI

InChI 1.03InChI=1S/C23H22N6O/c1-30-20-10-8-17(9-11-20)21-14-22(28-23(24)27-21)29(15-18-6-2-4-12-25-18)16-19-7-3-5-13-26-19/h2-14H,15-16H2,1H3,(H2,24,27,28)

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InChIKey

InChI 1.03FIGQTBBMNODYCB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.46-(4-methoxyphenyl)-~{N}4,~{N}4-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-5j5g:
X-Ray Crystal Structure of Acetylcholine Binding Protein (AChBP) in Complex with 6-(4-methoxyphenyl)-N4,N4-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine

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