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- ChemComp-K07: 5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: K07
NameName: 5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine

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Chemical information

Composition
Formula: C10H14ClN3O / Number of atoms: 29 / Formula weight: 227.691 / Formal charge: 0
Others

5qjb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K07 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QJB
History
Create componentOct 25, 2018
Initial releaseDec 19, 2018
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 12.01n2c(N(CC1COCC1)C)c(cnc2)Cl
CACTVS 3.385CN(C[CH]1CCOC1)c2ncncc2Cl
OpenEye OEToolkits 2.0.6CN(CC1CCOC1)c2c(cncn2)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C[C@H]1CCOC1)c2ncncc2Cl
OpenEye OEToolkits 2.0.6CN(C[C@H]1CCOC1)c2c(cncn2)Cl

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InChI

InChI 1.03InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m1/s1

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InChIKey

InChI 1.03OYKZBUOZAYBEHE-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine
OpenEye OEToolkits 2.0.65-chloranyl-~{N}-methyl-~{N}-[[(3~{R})-oxolan-3-yl]methyl]pyrimidin-4-amine

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PDB entries

Showing all 3 items

PDB-5qjb:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1787627869

PDB-7h2j:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1787627869

PDB-7i2o:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z1787627869 (DNV2_NS5A-x0587)

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