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- ChemComp-6A1: hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6A1
NameName: hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium

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Chemical information

Composition
Formula: C19H25N4O3 / Number of atoms: 51 / Formula weight: 357.427 / Formal charge: 1
Others

3tem

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6A1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TEM
History
Create componentAug 19, 2011
External linksUniChem / ChemSpider / 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 12.01n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4
CACTVS 3.370COc1ccc2n3cnc4CC[CH](NCC[N+](C)(C)O)c(c(O)c2c1)c34
OpenEye OEToolkits 1.7.2C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O

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SMILES CANONICAL

CACTVS 3.370COc1ccc2n3cnc4CC[C@H](NCC[N+](C)(C)O)c(c(O)c2c1)c34
OpenEye OEToolkits 1.7.2C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O

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InChI

InChI 1.03InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1

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InChIKey

InChI 1.03VTPADFJSUDVABF-AWEZNQCLSA-O

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SYSTEMATIC NAME

ACDLabs 12.01hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium

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PDB entries

Showing all 1 items

PDB-3tem:
Quinone Oxidoreductase (NQ02) bound to the imidazoacridin-6-one 6a1

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