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- ChemComp-Q26: N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methane... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q26
NameName: N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide

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Chemical information

Composition
Formula: C23H23N5O3S / Number of atoms: 55 / Formula weight: 449.525 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q26 / Ideal coordinates details: Corina
History
Create componentJul 26, 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)(Nc1cccc(c1)c4cc(c3ccc2c(nc(nc2N)N)c3)c(OCC)cc4)C
CACTVS 3.370CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(N[S](C)(=O)=O)c4
OpenEye OEToolkits 1.7.2CCOc1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.370CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(N[S](C)(=O)=O)c4
OpenEye OEToolkits 1.7.2CCOc1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)

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InChIKey

InChI 1.03KBZJKRXRDPRBNM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
OpenEye OEToolkits 1.7.2N-[3-[3-[2,4-bis(azanyl)quinazolin-7-yl]-4-ethoxy-phenyl]phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3sru:
S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines

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