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- ChemComp-N11: 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: N11
NameName: 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
Synonyms: 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol

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Chemical information

Composition
Formula: C12H15N3O4S / Number of atoms: 35 / Formula weight: 297.33 / Formal charge: 0
Others

3gus

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N11 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GUS
History
Create componentApr 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04[O-][N+](=O)c1ccc(SCCCCCCO)c2nonc12
CACTVS 3.341OCCCCCCSc1ccc(c2nonc12)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c2c(c1[N+](=O)[O-])non2)SCCCCCCO

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SMILES CANONICAL

CACTVS 3.341OCCCCCCSc1ccc(c2nonc12)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c2c(c1[N+](=O)[O-])non2)SCCCCCCO

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InChI

InChI 1.03InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2

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InChIKey

InChI 1.03RGXYYAZGELLKDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
OpenEye OEToolkits 1.5.06-[(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfanyl]hexan-1-ol

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PDB entries

Showing all 2 items

PDB-3gus:
Crystal strcture of human Pi class glutathione S-transferase GSTP1-1 in complex with 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX)

PDB-3ie3:
Structural basis for the binding of the anti-cancer compound 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) to human glutathione S-transferases

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