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- ChemComp-UL8: ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenyleth... -

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Basic information

EntryDatabase: PDB chemical components / ID: UL8
NameName: ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide

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Chemical information

Composition
Formula: C20H22N4O2 / Number of atoms: 48 / Formula weight: 350.414 / Formal charge: 0
Others

7nq7

Type: non-polymer / PDB classification: HETAIN / Three letter code: UL8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQ7
History
Create componentMar 1, 2021
Initial releaseMar 24, 2021
External linksUniChem / ChemSpider / 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 3.385CCNC(=O)c1ccc(O[CH](C)c2ccccc2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OC(C)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)O[C@@H](C)c3ccccc3

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InChI

InChI 1.03InChI=1S/C20H22N4O2/c1-4-21-20(25)16-10-11-19(17(12-16)18-13-24(3)23-22-18)26-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)/t14-/m0/s1

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InChIKey

InChI 1.03VZVLEUYPQRNNJB-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-7nq7:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(1-phenylethoxy)benzamide

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