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- ChemComp-19K: N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19K
NameName: N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine

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Chemical information

Composition
Formula: C17H18N6O2S / Number of atoms: 44 / Formula weight: 370.429 / Formal charge: 0
Others

3sw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SW7
History
Create componentAug 16, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](=O)[O-])N(C)C

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SMILES CANONICAL

CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](=O)[O-])N(C)C

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InChI

InChI 1.03InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)

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InChIKey

InChI 1.03MYHBMTAGTIOCHM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
OpenEye OEToolkits 1.7.2N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-2-nitro-benzene-1,4-diamine

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PDB entries

Showing all 1 items

PDB-3sw7:
Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor

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