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- ChemComp-PQC: 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: PQC
NameName: 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide

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Chemical information

Composition
Formula: C22H16N4O2S2 / Number of atoms: 46 / Formula weight: 432.518 / Formal charge: 0
Others

3qgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QGW
History
Create componentMay 26, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=S(=O)(N)c1cccc(c1)Nc2nc4c(cn2)ccc3sc(cc34)c5ccccc5
CACTVS 3.370N[S](=O)(=O)c1cccc(Nc2ncc3ccc4sc(cc4c3n2)c5ccccc5)c1
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2cc3c(s2)ccc4c3nc(nc4)Nc5cccc(c5)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1cccc(Nc2ncc3ccc4sc(cc4c3n2)c5ccccc5)c1
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2cc3c(s2)ccc4c3nc(nc4)Nc5cccc(c5)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C22H16N4O2S2/c23-30(27,28)17-8-4-7-16(11-17)25-22-24-13-15-9-10-19-18(21(15)26-22)12-20(29-19)14-5-2-1-3-6-14/h1-13H,(H2,23,27,28)(H,24,25,26)

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InChIKey

InChI 1.03ZSSGEBJSMMYEMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide
OpenEye OEToolkits 1.7.23-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide

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PDB entries

Showing all 2 items

PDB-3qgw:
Crystal Structure of ITK kinase bound to an inhibitor

PDB-3qgy:
Crystal structure of ITK inhibitor complex

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