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- ChemComp-EKF: N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: EKF
NameName: N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

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Chemical information

Composition
Formula: C23H24N6O / Number of atoms: 54 / Formula weight: 400.476 / Formal charge: 0
Others

6lo5
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: EKF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LO5
History
Create componentJan 8, 2020
Initial releaseApr 13, 2022
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 3.385CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5

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InChI

InChI 1.03InChI=1S/C23H24N6O/c1-28(2)14-16-6-8-17(9-7-16)20-13-25-23(29-15-26-27-22(20)29)24-12-18-4-3-5-21-19(18)10-11-30-21/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)

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InChIKey

InChI 1.03KCSVXFVJXLVYFS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qju:
EED in complex with PRC2 allosteric inhibitor compound 7

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