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- ChemComp-NF6: 6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: NF6
NameName: 6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

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Chemical information

Composition
Formula: C20H21N5O2S / Number of atoms: 49 / Formula weight: 395.478 / Formal charge: 0
Others

3wmc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NF6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WMC
History
Create componentDec 4, 2013
Initial releaseNov 5, 2014
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=C3c1c2c(c(N(C)C)cc1)cccc2C(=O)N3CCNCc4nnc(s4)C
CACTVS 3.385CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24
OpenEye OEToolkits 1.7.6Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4N(C)C)C2=O

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24
OpenEye OEToolkits 1.7.6Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4N(C)C)C2=O

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InChI

InChI 1.03InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3

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InChIKey

InChI 1.03MZVBLDCRQKXSHR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits 1.7.66-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione

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PDB entries

Showing all 1 items

PDB-3wmc:
Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q2

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