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- ChemComp-9JR: 4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9JR
NameName: 4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

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Chemical information

Composition
Formula: C22H30N6O2 / Number of atoms: 60 / Formula weight: 410.513 / Formal charge: 0
Others

5zsj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9JR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZSJ
History
Create componentMay 15, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / 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

CACTVS 3.385CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
OpenEye OEToolkits 2.0.6CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)N

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SMILES CANONICAL

CACTVS 3.385CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
OpenEye OEToolkits 2.0.6CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)N

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InChI

InChI 1.03InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)

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InChIKey

InChI 1.03VFOKSTCIRGDTBR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

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PDB entries

Showing all 1 items

PDB-5zsj:
Crystal structure of monkey TLR7 in complex with GS9620

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