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- ChemComp-7NT: ~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7NT
NameName: ~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide

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Chemical information

Composition
Formula: C13H16N4O2S / Number of atoms: 36 / Formula weight: 292.357 / Formal charge: 0
Others

5mi7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7NT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MI7
History
Create componentNov 28, 2016
Initial releaseNov 1, 2017
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

CACTVS 3.385CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3
OpenEye OEToolkits 2.0.6CCC(=O)Nc1nc(c2ccsc2n1)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3
OpenEye OEToolkits 2.0.6CCC(=O)Nc1nc(c2ccsc2n1)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C13H16N4O2S/c1-2-10(18)14-13-15-11(17-4-6-19-7-5-17)9-3-8-20-12(9)16-13/h3,8H,2,4-7H2,1H3,(H,14,15,16,18)

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InChIKey

InChI 1.03SJILNVMIBFUZCH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide

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PDB entries

Showing all 1 items

PDB-5mi7:
BtGH84 mutant with covalent modification by MA4 in complex with PUGNAc

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