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- ChemComp-332: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 332
NameName: (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

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Chemical information

Composition
Formula: C17H19N3O2S / Number of atoms: 42 / Formula weight: 329.417 / Formal charge: 0
Others

3ebf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 332 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EBF
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 10.04N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3
CACTVS 3.341NC1=N[CH](COc2ccc3CCNCc3c2)COc4ccsc14
OpenEye OEToolkits 1.5.0c1cc2c(cc1OCC3COc4ccsc4C(=N3)N)CNCC2

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SMILES CANONICAL

CACTVS 3.341NC1=N[C@H](COc2ccc3CCNCc3c2)COc4ccsc14
OpenEye OEToolkits 1.5.0c1cc2c(cc1OC[C@@H]3COc4ccsc4C(=N3)N)CNCC2

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InChI

InChI 1.03InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1

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InChIKey

InChI 1.03UDFXWCLBONUMNA-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
OpenEye OEToolkits 1.5.0(3R)-3-(1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

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PDB entries

Showing all 1 items

PDB-3ebf:
Structure of inhibited murine iNOS oxygenase domain

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