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- ChemComp-9EU: 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9EU
NameName: 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide

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Chemical information

Composition
Formula: C28H22FN5O2 / Number of atoms: 58 / Formula weight: 479.505 / Formal charge: 0
Others

5zkq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9EU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZKQ
History
Create componentMar 29, 2018
Initial releaseJun 20, 2018
External linksUniChem / ChemSpider / BindingDB / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Cc2nc1cnccc1n2Cc3ccc(cc3F)C(=O)c4cn(c5c4c(C#C)ccc5)C(N(C)C)=O
CACTVS 3.385CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C
OpenEye OEToolkits 2.0.6Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C
OpenEye OEToolkits 2.0.6Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3

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InChIKey

InChI 1.03GDLNHSUSOZEAOR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide
OpenEye OEToolkits 2.0.64-ethynyl-3-[3-fluoranyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]carbonyl-~{N},~{N}-dimethyl-indole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5zkq:
Crystal structure of the human platelet-activating factor receptor in complex with ABT-491

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