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- ChemComp-DU1: 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-puri... -

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Basic information

EntryDatabase: PDB chemical components / ID: DU1
NameName: 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride

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Chemical information

Composition
Formula: C24H30FN5O5S / Number of atoms: 66 / Formula weight: 519.589 / Formal charge: 0
Others

5uen

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DU1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UEN
History
Create componentJan 12, 2017
Initial releaseMar 1, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C3N(CCCNC(=O)c1ccc(cc1)S(=O)(F)=O)c2nc(nc2C(N3CCC)=O)C4CCCCC4
CACTVS 3.385CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3C1=O)C4CCCCC4
OpenEye OEToolkits 2.0.6CCCN1C(=O)c2c(nc([nH]2)C3CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3C1=O)C4CCCCC4
OpenEye OEToolkits 2.0.6CCCN1C(=O)c2c(nc([nH]2)C3CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F

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InChI

InChI 1.03InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)

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InChIKey

InChI 1.03KAJVJPLKXGLLDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.64-[3-[8-cyclohexyl-2,6-bis(oxidanylidene)-1-propyl-7~{H}-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride

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PDB entries

Showing all 1 items

PDB-5uen:
Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the covalent antagonist DU172 at 3.2A resolution

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