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- ChemComp-F49: [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: F49
NameName: [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

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Chemical information

Composition
Formula: C14H10Br4N2O5 / Number of atoms: 35 / Formula weight: 605.856 / Formal charge: 0
Others

4xzi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F49 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XZI
History
Create componentFeb 4, 2015
Initial releaseNov 18, 2015
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01Brc1c(OC)c(c(Br)c(Br)c1Br)CN2C(=O)C=CN(C2=O)CC(=O)O
CACTVS 3.385COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O
OpenEye OEToolkits 1.9.2COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O
OpenEye OEToolkits 1.9.2COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23)

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InChIKey

InChI 1.03PNUIJCFYKFVAMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
OpenEye OEToolkits 1.9.22-[2,4-bis(oxidanylidene)-3-[[2,3,4,5-tetrakis(bromanyl)-6-methoxy-phenyl]methyl]pyrimidin-1-yl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-4xzi:
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049

PDB-4xzl:
Crystal structure of human AKR1B10 complexed with NADP+ and JF0049

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