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- ChemComp-4X4: N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4X4
NameName: N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide

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Chemical information

Composition
Formula: C21H18N4O3 / Number of atoms: 46 / Formula weight: 374.393 / Formal charge: 0
Others

3ox3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4X4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OX3
History
Create componentSep 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34)c5occc5
CACTVS 3.370COC1=CC=C2n3cc4cccnc4c3C(=C2N1)CCNC(=O)c5occc5
OpenEye OEToolkits 1.7.0COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5

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SMILES CANONICAL

CACTVS 3.370COC1=CC=C2n3cc4cccnc4c3C(=C2N1)CCNC(=O)c5occc5
OpenEye OEToolkits 1.7.0COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5

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InChI

InChI 1.03InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11-12,24H,8,10H2,1H3,(H,23,26)

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InChIKey

InChI 1.03WIMLBKFZRMRSHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3ox3:
X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values

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