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- ChemComp-X3A: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: X3A
NameName: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

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Chemical information

Composition
Formula: C15H12N4OS / Number of atoms: 33 / Formula weight: 296.347 / Formal charge: 0
Others

3qtw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QTW
History
Create componentFeb 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
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 12.01O=C(c1sc(nc1N)Nc2ccccc2)c3cccnc3
CACTVS 3.370Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N

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InChI

InChI 1.03InChI=1S/C15H12N4OS/c16-14-13(12(20)10-5-4-8-17-9-10)21-15(19-14)18-11-6-2-1-3-7-11/h1-9H,16H2,(H,18,19)

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InChIKey

InChI 1.03LERGLIZTDGVNRO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
OpenEye OEToolkits 1.7.0(4-azanyl-2-phenylazanyl-1,3-thiazol-5-yl)-pyridin-3-yl-methanone

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PDB entries

Showing all 1 items

PDB-3qtw:
CDK2 in complex with inhibitor RC-2-13

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