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- ChemComp-WOE: 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: WOE
NameName: 4-chloro-6-(2-methoxyphenyl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C11H10ClN3O / Number of atoms: 26 / Formula weight: 235.67 / Formal charge: 0
Others

2xdx

Type: non-polymer / PDB classification: HETAIN / Three letter code: WOE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XDX
History
Create componentMay 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Clc2nc(nc(c1c(OC)cccc1)c2)N
CACTVS 3.352COc1ccccc1c2cc(Cl)nc(N)n2
OpenEye OEToolkits 1.6.1COc1ccccc1c2cc(nc(n2)N)Cl

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SMILES CANONICAL

CACTVS 3.352COc1ccccc1c2cc(Cl)nc(N)n2
OpenEye OEToolkits 1.6.1COc1ccccc1c2cc(nc(n2)N)Cl

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InChI

InChI 1.03InChI=1S/C11H10ClN3O/c1-16-9-5-3-2-4-7(9)8-6-10(12)15-11(13)14-8/h2-6H,1H3,(H2,13,14,15)

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InChIKey

InChI 1.03SYQGHXNIIBJJKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chloro-6-(2-methoxyphenyl)pyrimidin-2-amine
OpenEye OEToolkits 1.6.14-chloro-6-(2-methoxyphenyl)pyrimidin-2-amine

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PDB entries

Showing all 2 items

PDB-2xdx:
Structure of HSP90 with small molecule inhibitor bound

PDB-3r4m:
Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

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