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- ChemComp-ISI: (7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: ISI
NameName: (7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine

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Chemical information

Composition
Formula: C17H27N5O / Number of atoms: 50 / Formula weight: 317.429 / Formal charge: 0
Others

2ku0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ISI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KU0
History
Create componentFeb 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C)Cc3c12
OpenEye OEToolkits 1.7.0CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C)nc1N

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SMILES CANONICAL

CACTVS 3.352CN(C)CCCn1c(N)nc2ccc3O[C@H](CN(C)C)Cc3c12
OpenEye OEToolkits 1.7.0CN(C)CCCn1c2c(ccc3c2C[C@H](O3)CN(C)C)nc1N

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InChI

InChI 1.03InChI=1S/C17H27N5O/c1-20(2)8-5-9-22-16-13-10-12(11-21(3)4)23-15(13)7-6-14(16)19-17(22)18/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19)/t12-/m0/s1

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InChIKey

InChI 1.03PFHMRNGLRJXGSW-LBPRGKRZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(7S)-7-(dimethylaminomethyl)-1-[3-(dimethylamino)propyl]-7,8-dihydrofuro[3,2-e]benzimidazol-2-amine

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PDB entries

Showing all 1 items

PDB-2ku0:
Inhibitor Induced Structural Change in the HCV IRES Domain IIa RNA

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