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- ChemComp-IW9: 5-butoxy-4-ethoxypyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: IW9
NameName: 5-butoxy-4-ethoxypyrimidin-2-amine

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Chemical information

Composition
Formula: C10H17N3O2 / Number of atoms: 32 / Formula weight: 211.261 / Formal charge: 0
Others

5sg8

Type: non-polymer / PDB classification: HETAIN / Three letter code: IW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG8
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01Nc1nc(OCC)c(cn1)OCCCC
CACTVS 3.385CCCCOc1cnc(N)nc1OCC
OpenEye OEToolkits 2.0.7CCCCOc1cnc(nc1OCC)N

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SMILES CANONICAL

CACTVS 3.385CCCCOc1cnc(N)nc1OCC
OpenEye OEToolkits 2.0.7CCCCOc1cnc(nc1OCC)N

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InChI

InChI 1.03InChI=1S/C10H17N3O2/c1-3-5-6-15-8-7-12-10(11)13-9(8)14-4-2/h7H,3-6H2,1-2H3,(H2,11,12,13)

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InChIKey

InChI 1.03ORONXSSMYKMNFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-butoxy-4-ethoxypyrimidin-2-amine
OpenEye OEToolkits 2.0.75-butoxy-4-ethoxy-pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-5sg8:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cnc(nc1OCC)N)OCCCC, micromolar IC50=5.076956

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