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- ChemComp-QKQ: ~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: QKQ
NameName: ~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide

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Chemical information

Composition
Formula: C22H21N5O2 / Number of atoms: 50 / Formula weight: 387.434 / Formal charge: 0
Others

6zgp

Type: non-polymer / PDB classification: HETAIN / Three letter code: QKQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZGP
History
Create componentJun 22, 2020
Initial releaseNov 18, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4

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InChI

InChI 1.03InChI=1S/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28)

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InChIKey

InChI 1.03HZXZTAAZILWOMG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zgp:
Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with inhibitor MMV12 (MMV020670)

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