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- ChemComp-ARH: 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ARH
NameName: 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)-2-phenyl-1H-indole-4,7-dione
Synonyms: ARH019

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Chemical information

Composition
Formula: C19H18N2O3 / Number of atoms: 42 / Formula weight: 322.358 / Formal charge: 0
Others

1h69

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ARH / Model coordinates PDB-ID: 1H69
History
Create componentJun 8, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / 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=C3c2n(c(c1ccccc1)c(c2C(=O)C(=C3)N4C(C4)C)CO)C
CACTVS 3.341C[CH]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O
OpenEye OEToolkits 1.5.0CC1CN1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C2=O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@@]1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C2=O

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InChI

InChI 1.03InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21+/m1/s1

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InChIKey

InChI 1.03RQFCSAVLOHDQNB-FIKIJFGZSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenyl-1H-indole-4,7-dione
OpenEye OEToolkits 1.5.03-(hydroxymethyl)-1-methyl-5-[(1S,2R)-2-methylaziridin-1-yl]-2-phenyl-indole-4,7-dione

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PDB entries

Showing all 1 items

PDB-1h69:
CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,3,5,6,TETRAMETHYL-P-BENZOQUINONE (DUROQUINONE) AT 2.5 ANGSTROM RESOLUTION

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