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- ChemComp-5A7: {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5A7
NameName: {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid

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Chemical information

Composition
Formula: C23H19N2O4P / Number of atoms: 49 / Formula weight: 418.382 / Formal charge: 0
Others

5dgs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5A7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DGS
History
Create componentAug 29, 2015
Initial releaseJul 13, 2016
External linksUniChem / ChemSpider / 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=P(O)([C@H]=[C@H]c2ccc1cc(cc(c1n2)c3cccc4ccccc34)NC(C)=O)O
CACTVS 3.385CC(=O)Nc1cc2ccc(C=C[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2CC(=O)Nc1cc2ccc(nc2c(c1)c3cccc4c3cccc4)C=CP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cc2ccc(/C=C/[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2CC(=O)Nc1cc2ccc(nc2c(c1)c3cccc4c3cccc4)/C=C/P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C23H19N2O4P/c1-15(26)24-19-13-17-9-10-18(11-12-30(27,28)29)25-23(17)22(14-19)21-8-4-6-16-5-2-3-7-20(16)21/h2-14H,1H3,(H,24,26)(H2,27,28,29)/b12-11+

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InChIKey

InChI 1.03YXNCZDLAUQFYPO-VAWYXSNFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
OpenEye OEToolkits 1.9.2[(E)-2-(6-acetamido-8-naphthalen-1-yl-quinolin-2-yl)ethenyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5dgs:
Crystal structure of human FPPS in complex with the monophosphonate compound 15

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