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- ChemComp-X46: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: X46
NameName: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone

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Chemical information

Composition
Formula: C17H15N3O2S / Number of atoms: 38 / Formula weight: 325.385 / Formal charge: 0
Others

3qts

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QTS
History
Create componentFeb 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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)c3cccc(OC)c3
CACTVS 3.370COc1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N
OpenEye OEToolkits 1.7.0COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N

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SMILES CANONICAL

CACTVS 3.370COc1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N
OpenEye OEToolkits 1.7.0COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N

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InChI

InChI 1.03InChI=1S/C17H15N3O2S/c1-22-13-9-5-6-11(10-13)14(21)15-16(18)20-17(23-15)19-12-7-3-2-4-8-12/h2-10H,18H2,1H3,(H,19,20)

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InChIKey

InChI 1.03LXKAYWZVBXYTGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3qts:
CDK2 in complex with inhibitor RC-2-12

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