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- ChemComp-GV2: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: GV2
NameName: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide

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Chemical information

Composition
Formula: C28H26N6O2 / Number of atoms: 62 / Formula weight: 478.545 / Formal charge: 0
Others

6hvh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GV2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HVH
History
Create componentOct 11, 2018
Initial releaseNov 14, 2018
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 3.385Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCOCC6

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SMILES CANONICAL

CACTVS 3.385Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCOCC6

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InChI

InChI 1.03InChI=1S/C28H26N6O2/c1-34-11-5-18-2-3-19(14-26(18)34)23-15-21(16-24-27(23)31-10-9-30-24)32-25-17-29-8-4-22(25)28(35)33-20-6-12-36-13-7-20/h2-5,8-11,14-17,20,32H,6-7,12-13H2,1H3,(H,33,35)

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InChIKey

InChI 1.03PNSFFJLFHRNWQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-6hvh:
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1

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