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- ChemComp-TZS: N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZS
NameName: N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide

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Chemical information

Composition
Formula: C16H25N5O4S / Number of atoms: 51 / Formula weight: 383.466 / Formal charge: 0
Others

6wev

Type: non-polymer / PDB classification: HETAIN / Three letter code: TZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WEV
History
Create componentApr 3, 2020
Initial releaseSep 9, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O
CACTVS 3.385COC1=C(Cc2c(C1)ncnc2N3CCC(CC3)CN[S](N)(=O)=O)OC
OpenEye OEToolkits 2.0.7COC1=C(Cc2c(c(ncn2)N3CCC(CC3)CNS(=O)(=O)N)C1)OC

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SMILES CANONICAL

CACTVS 3.385COC1=C(Cc2c(C1)ncnc2N3CCC(CC3)CN[S](N)(=O)=O)OC
OpenEye OEToolkits 2.0.7COC1=C(Cc2c(c(ncn2)N3CCC(CC3)CNS(=O)(=O)N)C1)OC

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InChI

InChI 1.03InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23)

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InChIKey

InChI 1.03FJBBCXRRTSLXGK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide
OpenEye OEToolkits 2.0.76,7-dimethoxy-4-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-5,8-dihydroquinazoline

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PDB entries

Showing all 1 items

PDB-6wev:
Crystal structures of human E-NPP 1: bound to N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide

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