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- ChemComp-22L: 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 22L
NameName: 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C12H8N2OS / Number of atoms: 24 / Formula weight: 228.27 / Formal charge: 0
Others

4mcd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 22L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MCD
History
Create componentAug 28, 2013
Other modificationSep 23, 2013
Initial releaseSep 25, 2013
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C2NC=Nc1scc(c12)c3ccccc3
CACTVS 3.385O=C1NC=Nc2scc(c3ccccc3)c12
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc3c2C(=O)NC=N3

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SMILES CANONICAL

CACTVS 3.385O=C1NC=Nc2scc(c3ccccc3)c12
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc3c2C(=O)NC=N3

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InChI

InChI 1.03InChI=1S/C12H8N2OS/c15-11-10-9(8-4-2-1-3-5-8)6-16-12(10)14-7-13-11/h1-7H,(H,13,14,15)

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InChIKey

InChI 1.03OLGMRBGIXZANNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-phenylthieno[2,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.65-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

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PDB entries

Showing all 4 items

PDB-4mcd:
hinTrmD in complex with 5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

PDB-6dkg:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b.

PDB-6dki:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19.

PDB-6nm7:
PD-L1 IgV domain bound to fragment

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