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- ChemComp-31G: 3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 31G
NameName: 3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid

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Chemical information

Composition
Formula: C15H14N4O4S / Number of atoms: 38 / Formula weight: 346.361 / Formal charge: 0
Others

4qeb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QEB
History
Create componentMay 16, 2014
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / PubChem / 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=S(=O)(O)c1cccc(c1)COc3c2c(nc(nc2N)N)ccc3
CACTVS 3.385Nc1nc(N)c2c(OCc3cccc(c3)[S](O)(=O)=O)cccc2n1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)O)COc2cccc3c2c(nc(n3)N)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c2c(OCc3cccc(c3)[S](O)(=O)=O)cccc2n1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)O)COc2cccc3c2c(nc(n3)N)N

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InChI

InChI 1.03InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)5-2-6-12(13)23-8-9-3-1-4-10(7-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)

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InChIKey

InChI 1.03FEIMDUGCGJFTCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
OpenEye OEToolkits 1.7.63-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]benzenesulfonic acid

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PDB entries

Showing all 1 items

PDB-4qeb:
Dcps in complex with covalent inhibitor targeting Tyrosine

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