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- ChemComp-FFR: 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: FFR
NameName: 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

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Chemical information

Composition
Formula: C30H27FN6O4 / Number of atoms: 68 / Formula weight: 554.572 / Formal charge: 0
Others

7c2e

Type: non-polymer / PDB classification: HETAIN / Three letter code: FFR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C2E
History
Create componentMay 11, 2020
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1
OpenEye OEToolkits 2.0.7c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4CC6CCO6)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2n1
OpenEye OEToolkits 2.0.7c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4C[C@@H]6CCO6)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1

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InChIKey

InChI 1.03QJTZURDDCIYTGM-QFIPXVFZSA-N

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PDB entries

Showing all 1 items

PDB-7c2e:
GLP-1R-Gs complex structure with a small molecule full agonist

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