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- ChemComp-F29: 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: F29
NameName: 1-allyl-5-(2-phenylpyrazolo[1,5-A]pyridin-3-yl)-1H-pyrazolo[3,4-C]pyridazin-3-amine
Synonyms: FR296110

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Chemical information

Composition
Formula: C21H17N7 / Number of atoms: 45 / Formula weight: 367.407 / Formal charge: 0
Others

1wzy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F29 / Model coordinates PDB-ID: 1WZY
History
Create componentMar 11, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 10.04n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5C\C=C)N
CACTVS 3.341Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5
OpenEye OEToolkits 1.5.0C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N

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SMILES CANONICAL

CACTVS 3.341Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5
OpenEye OEToolkits 1.5.0C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N

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InChI

InChI 1.03InChI=1S/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26)

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InChIKey

InChI 1.03WHPQRPGHYADIAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine
OpenEye OEToolkits 1.5.05-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-enyl-pyrazolo[5,4-c]pyridazin-3-amine

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PDB entries

Showing all 1 items

PDB-1wzy:
Crystal structure of human ERK2 complexed with a pyrazolopyridazine derivative

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