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- ChemComp-R0J: 3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0J
NameName: 3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

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Chemical information

Composition
Formula: C20H18ClF3N6O / Number of atoms: 49 / Formula weight: 450.845 / Formal charge: 0
Others

6vkc

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VKC
History
Create componentJan 21, 2020
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01C(N3C(N(C1CC1)c2c3cncc2)=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5
CACTVS 3.385FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15
OpenEye OEToolkits 2.0.7c1cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)CCCC(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5nc(Cl)ccc15
OpenEye OEToolkits 2.0.7c1cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)CCCC(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C20H18ClF3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12/h4-6,8,10,12H,1-3,7,9,11H2

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InChIKey

InChI 1.03LFTDMBPFJHQLEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
OpenEye OEToolkits 2.0.73-[[5-chloranyl-1-[4,4,4-tris(fluoranyl)butyl]imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one

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PDB entries

Showing all 1 items

PDB-6vkc:
Crystal Structure of Inhibitor JNJ-36811054 in Complex with Prefusion RSV F Glycoprotein

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