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- ChemComp-QNM: 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: QNM
NameName: 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid

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Chemical information

Composition
Formula: C13H12N2O5 / Number of atoms: 32 / Formula weight: 276.245 / Formal charge: 0
Others

4bqw

Type: non-polymer / PDB classification: HETAIN / Three letter code: QNM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BQW
History
Create componentJun 3, 2013
Initial releaseJun 19, 2013
Other modificationMay 8, 2014
External linksUniChem / ChemSpider / 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=C(O)CNC(=O)C=2C(=O)c1c(cccc1)N(C=2O)C
CACTVS 3.370CN1C(=C(C(=O)NCC(O)=O)C(=O)c2ccccc12)O
OpenEye OEToolkits 1.7.6CN1c2ccccc2C(=O)C(=C1O)C(=O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CN1C(=C(C(=O)NCC(O)=O)C(=O)c2ccccc12)O
OpenEye OEToolkits 1.7.6CN1c2ccccc2C(=O)C(=C1O)C(=O)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C13H12N2O5/c1-15-8-5-3-2-4-7(8)11(18)10(13(15)20)12(19)14-6-9(16)17/h2-5,20H,6H2,1H3,(H,14,19)(H,16,17)

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InChIKey

InChI 1.03CRTHWBYRFGFTNO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2-hydroxy-1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]glycine
OpenEye OEToolkits 1.7.62-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4bqw:
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with Mn(II) and 2-(4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)acetic acid

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