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- ChemComp-327: (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine -

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Basic information

EntryDatabase: PDB chemical components / ID: 327
NameName: (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

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Chemical information

Composition
Formula: C10H14N2OS / Number of atoms: 28 / Formula weight: 210.296 / Formal charge: 0
Others

3eah

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 327 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EAH
History
Create componentSep 26, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 10.04O1c2ccsc2C(=[N@H])NC(C1)CCC
CACTVS 3.341CCC[CH]1COc2ccsc2C(=N)N1
OpenEye OEToolkits 1.5.0[H]N=C1c2c(ccs2)OCC(N1)CCC

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SMILES CANONICAL

CACTVS 3.341CCC[C@H]1COc2ccsc2C(=N)N1
OpenEye OEToolkits 1.5.0[H]/N=C/1\c2c(ccs2)OC[C@@H](N1)CCC

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InChI

InChI 1.03InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1

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InChIKey

InChI 1.03JIIBOYBTIWHZFJ-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
OpenEye OEToolkits 1.5.0(3S)-3-propyl-3,4-dihydro-2H-thieno[2,3-f][1,4]oxazepin-5-imine

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PDB entries

Showing all 1 items

PDB-3eah:
Structure of inhibited human eNOS oxygenase domain

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