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- ChemComp-LKW: 6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKW
NameName: 6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C22H17N3O4 / Number of atoms: 46 / Formula weight: 387.388 / Formal charge: 0
Others

6smj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SMJ
History
Create componentAug 22, 2019
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)c2c3c(cc(nc3n[nH]2)c4ccc(cc4)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)c2c3c(cc(nc3n[nH]2)c4ccc(cc4)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H17N3O4/c1-2-12-3-5-14(6-4-12)19-18-16(22(28)29)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)21(26)27/h3-11H,2H2,1H3,(H,26,27)(H,28,29)(H,23,24,25)

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InChIKey

InChI 1.03AJRMTRZJIPBKHX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aux:
Crystal structure of OXA-48 beta-lactamase in the complex with the inhbitor ID2

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