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- ChemComp-LC3: 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LC3
NameName: 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid

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Chemical information

Composition
Formula: C28H22N2O5 / Number of atoms: 57 / Formula weight: 466.485 / Formal charge: 0
Others

3wix

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WIX
History
Create componentOct 4, 2013
Initial releaseNov 27, 2013
External linksUniChem / ChemSpider / 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=C(O)c5ccc(c1cccc2c(c(nn12)C(=O)O)CCCOc4c3ccccc3ccc4)cc5
CACTVS 3.385OC(=O)c1ccc(cc1)c2cccc3n2nc(C(O)=O)c3CCCOc4cccc5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2OCCCc3c4cccc(n4nc3C(=O)O)c5ccc(cc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)c2cccc3n2nc(C(O)=O)c3CCCOc4cccc5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2OCCCc3c4cccc(n4nc3C(=O)O)c5ccc(cc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H22N2O5/c31-27(32)20-15-13-19(14-16-20)23-10-4-11-24-22(26(28(33)34)29-30(23)24)9-5-17-35-25-12-3-7-18-6-1-2-8-21(18)25/h1-4,6-8,10-16H,5,9,17H2,(H,31,32)(H,33,34)

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InChIKey

InChI 1.03ONFKCHIVKBXORY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
OpenEye OEToolkits 1.7.67-(4-carboxyphenyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3wix:
Crystal structure of Mcl-1 in complex with compound 4

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