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- ChemComp-O73: 5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: O73
NameName: 5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione

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Chemical information

Composition
Formula: C21H24N4O5 / Number of atoms: 54 / Formula weight: 412.439 / Formal charge: 0
Others

3o73

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O73
History
Create componentAug 6, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / ZINC / 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 12.01[O-][N+](=O)c3ccc(OCc1c(n(c2c1C(=O)C(=CC2=O)NCCCCN)C)C)cc3
CACTVS 3.370Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O)C(=CC(=O)c13)NCCCCN
OpenEye OEToolkits 1.7.0Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O)C(=CC(=O)c13)NCCCCN
OpenEye OEToolkits 1.7.0Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,11,23H,3-4,9-10,12,22H2,1-2H3

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InChIKey

InChI 1.03VZTIVOFFCAESGN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione
OpenEye OEToolkits 1.7.05-(4-azanylbutylamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione

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PDB entries

Showing all 1 items

PDB-3o73:
Crystal structure of quinone reductase 2 in complex with the indolequinone MAC627

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