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

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Basic information

EntryDatabase: PDB chemical components / ID: FRZ
NameName: 5-(2-phenylpyrazolo[1,5-A]pyridin-3-yl)-1H-pyrazolo[3,4-C]pyridazin-3-amine
Synonyms: FR180204

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Chemical information

Composition
Formula: C18H13N7 / Number of atoms: 38 / Formula weight: 327.343 / Formal charge: 0
Others

1tvo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRZ / Model coordinates PDB-ID: 1TVO
History
Create componentJul 2, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5)N
CACTVS 3.341Nc1n[nH]c2nnc(cc12)c3c4ccccn4nc3c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N

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SMILES CANONICAL

CACTVS 3.341Nc1n[nH]c2nnc(cc12)c3c4ccccn4nc3c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N

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InChI

InChI 1.03InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)

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InChIKey

InChI 1.03XVECMUKVOMUNLE-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-1tvo:
The structure of ERK2 in complex with a small molecule inhibitor

PDB-5v61:
Phospho-ERK2 bound to bivalent inhibitor SBP2

PDB-5v62:
Phospho-ERK2 bound to bivalent inhibitor SBP3

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