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- ChemComp-JJ2: 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJ2
NameName: 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one

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Chemical information

Composition
Formula: C18H19Cl2N3O / Number of atoms: 43 / Formula weight: 364.269 / Formal charge: 0
Others

6qu4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QU4
History
Create componentFeb 27, 2019
Initial releaseMar 18, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
OpenEye OEToolkits 2.0.7CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O

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SMILES CANONICAL

CACTVS 3.385CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
OpenEye OEToolkits 2.0.7CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O

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InChI

InChI 1.03InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3

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InChIKey

InChI 1.03PJFCDRDJURVQPH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qu4:
Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb405

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