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- ChemComp-NIX: NALIDIXIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NIX
NameName: nalidixic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C12H12N2O3 / Number of atoms: 29 / Formula weight: 232.235 / Formal charge: 0
Others

2bq2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIX / Model coordinates PDB-ID: 2BQ2
History
Create componentApr 26, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / NMRShiftDB / 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

ACDLabs 10.04O=C2c1c(nc(cc1)C)N(C=C2C(=O)O)CC
CACTVS 3.341CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12
OpenEye OEToolkits 1.5.0CCN1C=C(C(=O)c2c1nc(cc2)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12
OpenEye OEToolkits 1.5.0CCN1C=C(C(=O)c2c1nc(cc2)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)

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InChIKey

InChI 1.03MHWLWQUZZRMNGJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.01-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2bq2:
Solution Structure of the DNA Duplex ACGCGU-NA with a 2' Amido-Linked Nalidixic Acid Residue at the 3' Terminal Nucleotide

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