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- ChemComp-QJG: (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetid... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJG
NameName: (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid

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Chemical information

Composition
Formula: C15H13FN2O4 / Number of atoms: 35 / Formula weight: 304.273 / Formal charge: 0
Others

5sq0

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SQ0
History
Create componentJun 14, 2022
Initial releaseJul 6, 2022
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 12.01OC(=O)C1CC(C)N1C(=O)c1cc(O)nc2ccc(F)cc21
CACTVS 3.385C[CH]1C[CH](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O
OpenEye OEToolkits 2.0.7CC1CC(N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[C@H](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H13FN2O4/c1-7-4-12(15(21)22)18(7)14(20)10-6-13(19)17-11-3-2-8(16)5-9(10)11/h2-3,5-7,12H,4H2,1H3,(H,17,19)(H,21,22)/t7-,12-/m0/s1

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InChIKey

InChI 1.03REGCRCQNLPXESK-MADCSZMMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{S},4~{S})-1-(6-fluoranyl-2-oxidanyl-quinolin-4-yl)carbonyl-4-methyl-azetidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5sq0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300007260658 - (S,S) isomer

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