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- ChemComp-NJN: ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJN
NameName: ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

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Chemical information

Composition
Formula: C28H25N7O2 / Number of atoms: 62 / Formula weight: 491.544 / Formal charge: 0
Others

6tkq

Type: non-polymer / PDB classification: HETAIN / Three letter code: NJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TKQ
History
Create componentNov 29, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / SureChEMBL / 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 3.385CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3)C4CC(C4)NC(=O)c5ccnc6c5nccc6

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3)C4CC(C4)NC(=O)c5ccnc6c5nccc6

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InChI

InChI 1.03InChI=1S/C28H25N7O2/c1-2-37-21-10-11-24(31-17-21)27-34-33-26(35(27)20-7-4-3-5-8-20)18-15-19(16-18)32-28(36)22-12-14-29-23-9-6-13-30-25(22)23/h3-14,17-19H,2,15-16H2,1H3,(H,32,36)/t18-,19-

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InChIKey

InChI 1.03COXSHSHYVZXRAN-WGSAOQKQSA-N

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PDB entries

Showing all 1 items

PDB-6tkq:
Tankyrase 2 in complex with an inhibitor (OM-2700)

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