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- ChemComp-JIK: 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JIK
NameName: 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid

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Chemical information

Composition
Formula: C12H13N3O2 / Number of atoms: 30 / Formula weight: 231.251 / Formal charge: 0
Others

7zjq

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZJQ
History
Create componentApr 27, 2022
Initial releaseJul 13, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385OC(=O)c1cnc2n(ncc2c1)C3CCCC3
OpenEye OEToolkits 2.0.7c1c2cnn(c2ncc1C(=O)O)C3CCCC3

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cnc2n(ncc2c1)C3CCCC3
OpenEye OEToolkits 2.0.7c1c2cnn(c2ncc1C(=O)O)C3CCCC3

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InChI

InChI 1.06InChI=1S/C12H13N3O2/c16-12(17)9-5-8-7-14-15(11(8)13-6-9)10-3-1-2-4-10/h5-7,10H,1-4H2,(H,16,17)

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InChIKey

InChI 1.06OJOATUNPRXJFJJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zjq:
Human TEAD3 in complex with 1-Cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

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