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- ChemComp-KK1: 6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: KK1
NameName: 6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C19H28N4O / Number of atoms: 52 / Formula weight: 328.452 / Formal charge: 0
Others

4qaa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QAA
History
Create componentMay 6, 2014
Initial releaseJul 16, 2014
External linksUniChem / ChemSpider / Nikkaji / 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 12.01n2c(c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC
CACTVS 3.385CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CCCCCCCCNc1cc(nc(n1)N)c2ccc(cc2)OC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CCCCCCCCNc1cc(nc(n1)N)c2ccc(cc2)OC

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InChI

InChI 1.03InChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)

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InChIKey

InChI 1.03HPTZTRACBOHBMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.66-(4-methoxyphenyl)-N4-octyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4qaa:
X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN COMPLEX WITH 6-(4-Methoxyphenyl)-N4-octylpyrimidine-2,4-diamine

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