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- ChemComp-E0U: 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: E0U
NameName: 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid
Synonyms: (3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid

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Chemical information

Composition
Formula: C19H17N3O4 / Number of atoms: 43 / Formula weight: 351.356 / Formal charge: 0
Others

6l01

Type: non-polymer / PDB classification: HETAIN / Three letter code: E0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L01
History
Create componentSep 30, 2019
Modify synonymsOct 8, 2019
Initial releaseMay 6, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12
OpenEye OEToolkits 2.0.7CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12
OpenEye OEToolkits 2.0.7CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O

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InChI

InChI 1.03InChI=1S/C19H17N3O4/c1-20-15-7-3-5-12-10-14(19(26)22-17(12)15)18(25)21-13-6-2-4-11(8-13)9-16(23)24/h2-8,10,20H,9H2,1H3,(H,21,25)(H,22,26)(H,23,24)

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InChIKey

InChI 1.03VHWOBNPFSRUEHM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6l01:
Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative

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