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- ChemComp-U3M: 3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: U3M
NameName: 3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid

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Chemical information

Composition
Formula: C25H16N2O2 / Number of atoms: 45 / Formula weight: 376.407 / Formal charge: 0
Others

5qb2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U3M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QB2
History
Create componentJul 27, 2017
Initial releaseJan 10, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
OpenEye OEToolkits 2.0.6c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5c(c4)cccn5

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
OpenEye OEToolkits 2.0.6c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5c(c4)cccn5

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InChI

InChI 1.03InChI=1S/C25H16N2O2/c28-25(29)22-13-20(17-7-8-23-19(11-17)4-2-9-26-23)12-21(14-22)18-6-5-16-3-1-10-27-24(16)15-18/h1-15H,(H,28,29)

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InChIKey

InChI 1.03OROXLWZECIFWHN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-quinolin-6-yl-5-quinolin-7-yl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5qb2:
OXA-48 IN COMPLEX WITH COMPOUND 38

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