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- ChemComp-CK1: 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CK1
NameName: 4-(2,5-dichlorothien-3-yl)pyrimidin-2-amine
Synonyms: 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE

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Chemical information

Composition
Formula: C8H5Cl2N3S / Number of atoms: 19 / Formula weight: 246.116 / Formal charge: 0
Others

1pxi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CK1 / Model coordinates PDB-ID: 1PXI
History
Create componentJul 7, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Clc2sc(Cl)cc2c1nc(ncc1)N
CACTVS 3.341Nc1nccc(n1)c2cc(Cl)sc2Cl
OpenEye OEToolkits 1.5.0c1cnc(nc1c2cc(sc2Cl)Cl)N

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SMILES CANONICAL

CACTVS 3.341Nc1nccc(n1)c2cc(Cl)sc2Cl
OpenEye OEToolkits 1.5.0c1cnc(nc1c2cc(sc2Cl)Cl)N

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InChI

InChI 1.03InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)

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InChIKey

InChI 1.03PAPYICJQRHSQGK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.5.04-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-1pxi:
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-Dichloro-thiophen-3-yl)-pyrimidin-2-ylamine

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