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- ChemComp-5BL: 8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BL
NameName: 8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid

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Chemical information

Composition
Formula: C24H16N2O2 / Number of atoms: 44 / Formula weight: 364.396 / Formal charge: 0
Others

5djv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DJV
History
Other modificationSep 2, 2015
Initial releaseOct 7, 2015
External linksUniChem / ChemSpider / Brenda / 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 12.01c1cc(nc1)c2cc(c3c(c2)ccc(n3)C(=O)O)c5cccc4c5cccc4
CACTVS 3.385OC(=O)c1ccc2cc(cc(c3cccc4ccccc34)c2n1)c5[nH]ccc5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2c3cc(cc4c3nc(cc4)C(=O)O)c5ccc[nH]5

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2cc(cc(c3cccc4ccccc34)c2n1)c5[nH]ccc5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2c3cc(cc4c3nc(cc4)C(=O)O)c5ccc[nH]5

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InChI

InChI 1.03InChI=1S/C24H16N2O2/c27-24(28)22-11-10-16-13-17(21-9-4-12-25-21)14-20(23(16)26-22)19-8-3-6-15-5-1-2-7-18(15)19/h1-14,25H,(H,27,28)

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InChIKey

InChI 1.03RSHSGQQZDAKAOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid
OpenEye OEToolkits 1.9.28-naphthalen-1-yl-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5djv:
Crystal structure of human FPPS in complex with biaryl compound 8e

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