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- ChemComp-16K: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 16K
NameName: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C15H13N5O2S / Number of atoms: 36 / Formula weight: 327.361 / Formal charge: 0
Others

3rdf
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RDF
History
Create componentApr 5, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseMay 1, 2013
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 12.01[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
CACTVS 3.370Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)

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InChIKey

InChI 1.03DEIGLICSSNUYPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
OpenEye OEToolkits 1.7.04-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-4ek8:
Crystal structure of the cdk2 in complex with thiazolylpyrimidine inhibitor

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