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- ChemComp-UK4: 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UK4
NameName: 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid

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Chemical information

Composition
Formula: C31H30FN5O4 / Number of atoms: 71 / Formula weight: 555.599 / Formal charge: 0
Others

6x1a

Type: non-polymer / PDB classification: HETAIN / Three letter code: UK4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X1A
History
Create componentMay 19, 2020
Initial releaseSep 9, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / PubChem / 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

ACDLabs 12.01C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5
CACTVS 3.385OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2c1
OpenEye OEToolkits 2.0.7c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4CC6CCO6)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)c2c1
OpenEye OEToolkits 2.0.7c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4C[C@@H]6CCO6)C(=O)O

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InChI

InChI 1.03InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1

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InChIKey

InChI 1.03HYBAKUMPISVZQP-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid
OpenEye OEToolkits 2.0.72-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

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PDB entries

Showing all 4 items

PDB-6x1a:
Non peptide agonist PF-06882961, bound to Glucagon-Like peptide-1 (GLP-1) Receptor

PDB-7lci:
PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R):Gs complex

PDB-7lcj:
PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R):Gs complex

PDB-7lck:
PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R)

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