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- ChemComp-G2D: N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: G2D
NameName: N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide

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Chemical information

Composition
Formula: C24H25N3O2 / Number of atoms: 54 / Formula weight: 387.474 / Formal charge: 0
Others

6das

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G2D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DAS
History
Create componentMay 2, 2018
Modify formulaMay 2, 2018
Modify formulaMay 3, 2018
Initial releaseJul 18, 2018
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

ACDLabs 12.01c5c(c(cc(C(NC4c3c(ccc(c2cn1c(CCC1)n2)c3)CC4)=O)c5)OC)C
CACTVS 3.385COc1cc(ccc1C)C(=O)N[CH]2CCc3ccc(cc23)c4cn5CCCc5n4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1OC)C(=O)NC2CCc3c2cc(cc3)c4cn5c(n4)CCC5

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1C)C(=O)N[C@@H]2CCc3ccc(cc23)c4cn5CCCc5n4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1OC)C(=O)N[C@@H]2CCc3c2cc(cc3)c4cn5c(n4)CCC5

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InChI

InChI 1.03InChI=1S/C24H25N3O2/c1-15-5-6-18(13-22(15)29-2)24(28)26-20-10-9-16-7-8-17(12-19(16)20)21-14-27-11-3-4-23(27)25-21/h5-8,12-14,20H,3-4,9-11H2,1-2H3,(H,26,28)/t20-/m1/s1

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InChIKey

InChI 1.03PHINNLAJTUGZSZ-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{R})-6-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1~{H}-inden-1-yl]-3-methoxy-4-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-6das:
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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