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- ChemComp-YE4: N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: YE4
NameName: N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

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Chemical information

Composition
Formula: C23H24ClN3O3 / Number of atoms: 54 / Formula weight: 425.908 / Formal charge: 0
Others

7luf

Type: non-polymer / PDB classification: HETAIN / Three letter code: YE4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LUF
History
Create componentFeb 23, 2021
Modify descriptorFeb 25, 2021
Modify synonymsMar 2, 2021
Modify nameMar 2, 2021
Initial releaseApr 7, 2021
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 12.01c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOCC3)=O)cc4)Cl
CACTVS 3.385CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13
OpenEye OEToolkits 2.0.7CN1C=C(C(=O)c2c1ccc(c2)CN3CCOCC3)C(=O)NCc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13
OpenEye OEToolkits 2.0.7CN1C=C(C(=O)c2c1ccc(c2)CN3CCOCC3)C(=O)NCc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C23H24ClN3O3/c1-26-15-20(23(29)25-13-16-2-5-18(24)6-3-16)22(28)19-12-17(4-7-21(19)26)14-27-8-10-30-11-9-27/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)

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InChIKey

InChI 1.03SXLQSQMKOYVAAW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-chlorophenyl)methyl]-1-methyl-6-[(morpholin-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxidanylidene-quinoline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7luf:
HSV1 polymerase ternary complex with dsDNA and PNU-183792

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