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- ChemComp-P1Y: 2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: P1Y
NameName: 2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C13H11BrN2O5 / Number of atoms: 32 / Formula weight: 355.141 / Formal charge: 0
Others

3qin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P1Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QIN
History
Create componentFeb 8, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(O)c1nc(nc(O)c1O)Cc2cc(Br)c(OC)cc2
CACTVS 3.370COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br
OpenEye OEToolkits 1.7.0COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br
OpenEye OEToolkits 1.7.0COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H11BrN2O5/c1-21-8-3-2-6(4-7(8)14)5-9-15-10(13(19)20)11(17)12(18)16-9/h2-4,17H,5H2,1H3,(H,19,20)(H,15,16,18)

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InChIKey

InChI 1.03LQQYBZYFFRDXNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.02-[(3-bromo-4-methoxy-phenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3qin:
Crystal Structure of HIV-1 RNase H p15 with engineered E. coli loop and pyrimidinol carboxylic acid inhibitor

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