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- ChemComp-ZUP: 2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ZUP
NameName: 2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C20H18N2O3 / Number of atoms: 43 / Formula weight: 334.369 / Formal charge: 0
Others

8pom

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZUP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8POM
History
Create componentJul 5, 2023
Initial releaseNov 22, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1cccnc1Nc2cccc(OCCc3ccccc3)c2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCOc2cccc(c2)Nc3c(cccn3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccnc1Nc2cccc(OCCc3ccccc3)c2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCOc2cccc(c2)Nc3c(cccn3)C(=O)O

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InChI

InChI 1.06InChI=1S/C20H18N2O3/c23-20(24)18-10-5-12-21-19(18)22-16-8-4-9-17(14-16)25-13-11-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,21,22)(H,23,24)

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InChIKey

InChI 1.06RPAUBABQNGCBRR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8pom:
TEAD2 in complex with an inhibitor

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