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- ChemComp-EJE: [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: EJE
NameName: [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine

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Chemical information

Composition
Formula: C22H21FN4 / Number of atoms: 48 / Formula weight: 360.427 / Formal charge: 0
Others

6g2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EJE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G2O
History
Create componentMar 23, 2018
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / 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

CACTVS 3.385Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc(c4)F)C)CN

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SMILES CANONICAL

CACTVS 3.385Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc(c4)F)C)CN

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InChI

InChI 1.03InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3

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InChIKey

InChI 1.03WOAOENGFAAUUGT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6g2o:
X-ray structure of NSD3-PWWP1 in complex with compound BI-9321

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