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- ChemComp-BRK: {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BRK
NameName: {(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone

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Chemical information

Composition
Formula: C18H17N3O3S / Number of atoms: 42 / Formula weight: 355.411 / Formal charge: 0
Others

2izr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BRK / Model coordinates PDB-ID: 2IZR
History
Create componentJul 26, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(C=2S/C(=N\c1ccc(OC)cc1)NC=2N)c3ccc(OC)cc3
CACTVS 3.341COc1ccc(cc1)N=C2NC(=C(S2)C(=O)c3ccc(OC)cc3)N
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C(=O)C2=C(NC(=Nc3ccc(cc3)OC)S2)N

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)N=C2NC(=C(S2)C(=O)c3ccc(OC)cc3)N
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C(=O)C2=C(N/C(=N/c3ccc(cc3)OC)/S2)N

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InChI

InChI 1.03InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)

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InChIKey

InChI 1.03XQKUGFIWKSKCDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone
OpenEye OEToolkits 1.5.0[(2Z)-4-amino-2-(4-methoxyphenyl)imino-3H-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone

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PDB entries

Showing all 1 items

PDB-2izr:
Structure of casein kinase gamma 3 in complex with inhibitor

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