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- ChemComp-G2V: 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline -

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Basic information

EntryDatabase: PDB chemical components / ID: G2V
NameName: 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline
Synonyms: 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydro-1H-indole

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Chemical information

Composition
Formula: C15H17N3 / Number of atoms: 35 / Formula weight: 239.316 / Formal charge: 0
Others

6dai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G2V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DAI
History
Create componentMay 2, 2018
Modify formulaMay 3, 2018
Initial releaseSep 5, 2018
Other modificationJun 1, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01C1CN(c2c1cc(cc2)c4cn3c(CCC3)n4)C
CACTVS 3.385CN1CCc2cc(ccc12)c3cn4CCCc4n3
OpenEye OEToolkits 2.0.6CN1CCc2c1ccc(c2)c3cn4c(n3)CCC4

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SMILES CANONICAL

CACTVS 3.385CN1CCc2cc(ccc12)c3cn4CCCc4n3
OpenEye OEToolkits 2.0.6CN1CCc2c1ccc(c2)c3cn4c(n3)CCC4

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InChI

InChI 1.03InChI=1S/C15H17N3/c1-17-8-6-12-9-11(4-5-14(12)17)13-10-18-7-2-3-15(18)16-13/h4-5,9-10H,2-3,6-8H2,1H3

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InChIKey

InChI 1.03GANOSYHSDIPGSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydro-1H-indole
OpenEye OEToolkits 2.0.65-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydroindole

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PDB entries

Showing all 1 items

PDB-6dai:
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design

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