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- ChemComp-N4K: 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: N4K
NameName: 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole

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Chemical information

Composition
Formula: C27H32N4O2S / Number of atoms: 66 / Formula weight: 476.634 / Formal charge: 0
Others

6te1

Type: non-polymer / PDB classification: HETAIN / Three letter code: N4K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TE1
History
Create componentNov 11, 2019
Initial releaseJun 3, 2020
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 3.385Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6
OpenEye OEToolkits 2.0.7Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(cc4)OC5CCNCC5)C6CCC6

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SMILES CANONICAL

CACTVS 3.385Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6
OpenEye OEToolkits 2.0.7Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(cc4)OC5CCNCC5)C6CCC6

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InChI

InChI 1.03InChI=1S/C27H32N4O2S/c1-30-24-11-16-34-26(24)17-25(30)27-29-23(19-3-2-4-19)18-31(27)14-15-32-20-5-7-21(8-6-20)33-22-9-12-28-13-10-22/h5-8,11,16-19,22,28H,2-4,9-10,12-15H2,1H3

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InChIKey

InChI 1.03NQNCYOLLDZOUKP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6te1:
Structure of the KDM1A/CoREST complex with the inhibitor 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol

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