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- ChemComp-ON1: 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ON1
NameName: 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C12H8Cl2N2O4 / Number of atoms: 28 / Formula weight: 315.109 / Formal charge: 0
Others

3hyf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ON1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HYF
History
Create componentJun 23, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 11.02O=C(O)c1nc(nc(O)c1O)Cc2cc(Cl)c(Cl)cc2
CACTVS 3.352OC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cc2nc(c(c(n2)O)O)C(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cc2nc(c(c(n2)O)O)C(=O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C12H8Cl2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)

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InChIKey

InChI 1.03OZDSTVKQUHMIRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.6.12-[(3,4-dichlorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3hyf:
Crystal structure of HIV-1 RNase H p15 with engineered E. coli loop and active site inhibitor

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