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- ChemComp-G1W: methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: G1W
NameName: methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate

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Chemical information

Composition
Formula: C26H22FNO6S / Number of atoms: 57 / Formula weight: 495.519 / Formal charge: 0
Others

4g1w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G1W
History
Create componentJul 26, 2012
Initial releaseJul 17, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(c1ccc(cc1)CC=3C(=O)c2c(cc(F)cc2)N(C=3C(=O)OC)c4ccccc4)CCO
CACTVS 3.370COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4
OpenEye OEToolkits 1.7.6COC(=O)C1=C(C(=O)c2ccc(cc2N1c3ccccc3)F)Cc4ccc(cc4)S(=O)(=O)CCO

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SMILES CANONICAL

CACTVS 3.370COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4
OpenEye OEToolkits 1.7.6COC(=O)C1=C(C(=O)c2ccc(cc2N1c3ccccc3)F)Cc4ccc(cc4)S(=O)(=O)CCO

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InChI

InChI 1.03InChI=1S/C26H22FNO6S/c1-34-26(31)24-22(15-17-7-10-20(11-8-17)35(32,33)14-13-29)25(30)21-12-9-18(27)16-23(21)28(24)19-5-3-2-4-6-19/h2-12,16,29H,13-15H2,1H3

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InChIKey

InChI 1.03RWVFVOHUWIBKDI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
OpenEye OEToolkits 1.7.6methyl 7-fluoranyl-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-oxidanylidene-1-phenyl-quinoline-2-carboxylate

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PDB entries

Showing all 1 items

PDB-4g1w:
Crystal structure of JNK1 in complex with JIP1 peptide and 7-Fluoro-3-[4-(2-hydroxy-ethanesulfonyl)-benzyl]-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester

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