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- ChemComp-Q52: ~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q52
NameName: ~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine

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Chemical information

Composition
Formula: C23H27ClN4O / Number of atoms: 56 / Formula weight: 410.94 / Formal charge: 0
Others

6z1a

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q52 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z1A
History
Create componentMay 13, 2020
Initial releaseNov 11, 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 3.385COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc(Cl)cc4)c2n1
OpenEye OEToolkits 2.0.7COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc(Cl)cc4)c2n1
OpenEye OEToolkits 2.0.7COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C23H27ClN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3

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InChIKey

InChI 1.03MLGPJPYFHAIWJL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z1a:
Ternary complex of Staphylococcus aureus DNA gyrase with AMK12 and DNA

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