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- ChemComp-GFO: 2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]t... -

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Basic information

EntryDatabase: PDB chemical components / ID: GFO
NameName: 2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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Chemical information

Composition
Formula: C25H24N6O / Number of atoms: 56 / Formula weight: 424.498 / Formal charge: 0
Others

7ctc

Type: non-polymer / PDB classification: HETAIN / Three letter code: GFO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CTC
History
Create componentAug 26, 2020
Initial releaseAug 18, 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

CACTVS 3.385CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)c2nc3n(n2)C(=O)CC(=N3)CNc4ccc5ccccc5n4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)c2nc3n(n2)C(=O)CC(=N3)CNc4ccc5ccccc5n4

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InChI

InChI 1.03InChI=1S/C25H24N6O/c1-25(2,3)18-11-8-17(9-12-18)23-29-24-27-19(14-22(32)31(24)30-23)15-26-21-13-10-16-6-4-5-7-20(16)28-21/h4-13H,14-15H2,1-3H3,(H,26,28)

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InChIKey

InChI 1.03TZHVTFCKNRQYBM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ctc:
FECH - inhibitor complex 1

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