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- ChemComp-RH1: 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA-2,5-DIENE... -

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Basic information

EntryDatabase: PDB chemical components / ID: RH1
NameName: 2,5-diaziridin-1-yl-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione

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Chemical information

Composition
Formula: C12H14N2O3 / Number of atoms: 31 / Formula weight: 234.251 / Formal charge: 0
Others

1h66

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RH1 / Model coordinates PDB-ID: 1H66
History
Create componentJun 6, 2001
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 10.04O=C1C(=C(C(=O)C(=C1N2CC2)C)N3CC3)CO
CACTVS 3.341CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3

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SMILES CANONICAL

CACTVS 3.341CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3

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InChI

InChI 1.03InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3

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InChIKey

InChI 1.03JKDLOGLNPDVUCX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.02,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-cyclohexa-2,5-diene-1,4-dione

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PDB entries

Showing all 1 items

PDB-1h66:
CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,5-diaziridinyl-3-hydroxyl-6-methyl-1,4-benzoquinone

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