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- ChemComp-G9F: 2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-j... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9F
NameName: 2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one
Synonyms: 1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6

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Chemical information

Composition
Formula: C21H24N4O2 / Number of atoms: 51 / Formula weight: 364.441 / Formal charge: 0
Others

3ki1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KI1
History
Create componentNov 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34
OpenEye OEToolkits 1.7.0CN(C)CCCOc1ccc(cc1)c2nc3cccc4c3n2CCNC4=O

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SMILES CANONICAL

CACTVS 3.352CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34
OpenEye OEToolkits 1.7.0CN(C)CCCOc1ccc(cc1)c2nc3cccc4c3n2CCNC4=O

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InChI

InChI 1.03InChI=1S/C21H24N4O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26/h3,5-10H,4,11-14H2,1-2H3,(H,22,26)

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InChIKey

InChI 1.03MTJCJUPJHXRBGL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3ki1:
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-F

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