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- ChemComp-25Z: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 25Z
NameName: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone

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Chemical information

Composition
Formula: C17H12F3N3OS / Number of atoms: 37 / Formula weight: 363.357 / Formal charge: 0
Others

3rpr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 25Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RPR
History
Create componentApr 28, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01FC(F)(F)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccccc3
CACTVS 3.370Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.7.2c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccc(c3)C(F)(F)F)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.7.2c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccc(c3)C(F)(F)F)N

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InChI

InChI 1.03InChI=1S/C17H12F3N3OS/c18-17(19,20)11-6-4-5-10(9-11)13(24)14-15(21)23-16(25-14)22-12-7-2-1-3-8-12/h1-9H,21H2,(H,22,23)

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InChIKey

InChI 1.03DMSXJUBZGKCYAA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
OpenEye OEToolkits 1.7.2(4-azanyl-2-phenylazanyl-1,3-thiazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone

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PDB entries

Showing all 1 items

PDB-3rpr:
CDK2 in complex with inhibitor RC-2-49

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