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- ChemComp-R0S: 4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imid... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0S
NameName: 4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile

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Chemical information

Composition
Formula: C27H24ClN5O3 / Number of atoms: 60 / Formula weight: 501.964 / Formal charge: 0
Others

6vke

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VKE
History
Create componentJan 21, 2020
Initial releaseMay 27, 2020
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

ACDLabs 12.01COc5c(ccc(N4C(N(Cc2cc1c(ccc(Cl)c1)n2CCCC#N)c3cnccc34)=O)c5)OC
CACTVS 3.385COc1ccc(cc1OC)N2C(=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)N2c3ccncc3N(C2=O)Cc4cc5cc(ccc5n4CCCC#N)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)N2C(=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)N2c3ccncc3N(C2=O)Cc4cc5cc(ccc5n4CCCC#N)Cl

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InChI

InChI 1.03InChI=1S/C27H24ClN5O3/c1-35-25-8-6-20(15-26(25)36-2)33-23-9-11-30-16-24(23)32(27(33)34)17-21-14-18-13-19(28)5-7-22(18)31(21)12-4-3-10-29/h5-9,11,13-16H,3-4,12,17H2,1-2H3

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InChIKey

InChI 1.03BVLCQPKSGBJPGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
OpenEye OEToolkits 2.0.74-[5-chloranyl-2-[[1-(3,4-dimethoxyphenyl)-2-oxidanylidene-imidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile

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PDB entries

Showing all 1 items

PDB-6vke:
Crystal Structure of Inhibitor JNJ-40012665 in Complex with Prefusion RSV F Glycoprotein

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