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- ChemComp-1JU: 1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JU
NameName: 1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

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Chemical information

Composition
Formula: C19H18N2O2 / Number of atoms: 41 / Formula weight: 306.358 / Formal charge: 0
Others

4j4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1JU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J4T
History
Create componentFeb 21, 2013
Initial releaseJul 23, 2014
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / SureChEMBL / 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 12.01O1c2ccc(cc2OC1)Cn3c4cc5c(cc4nc3)CCCC5
CACTVS 3.370C1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cn3cnc4c3cc5c(c4)CCCC5)OCO2

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SMILES CANONICAL

CACTVS 3.370C1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cn3cnc4c3cc5c(c4)CCCC5)OCO2

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InChI

InChI 1.03InChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2

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InChIKey

InChI 1.03GFWJMMLPXBFICR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
OpenEye OEToolkits 1.7.63-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole

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PDB entries

Showing all 1 items

PDB-4j4t:
Crystal Structure of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold

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