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- ChemComp-MZL: N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyridine-3-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZL
NameName: N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C22H19N5O / Number of atoms: 47 / Formula weight: 369.419 / Formal charge: 0
Others

3otq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OTQ
History
Create componentSep 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(c1cccnc1)Nc2ccc(cc2)n3nc(cc3CC)c4cccnc4
CACTVS 3.370CCc1cc(nn1c2ccc(NC(=O)c3cccnc3)cc2)c4cccnc4
OpenEye OEToolkits 1.7.0CCc1cc(nn1c2ccc(cc2)NC(=O)c3cccnc3)c4cccnc4

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SMILES CANONICAL

CACTVS 3.370CCc1cc(nn1c2ccc(NC(=O)c3cccnc3)cc2)c4cccnc4
OpenEye OEToolkits 1.7.0CCc1cc(nn1c2ccc(cc2)NC(=O)c3cccnc3)c4cccnc4

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InChI

InChI 1.03InChI=1S/C22H19N5O/c1-2-19-13-21(16-5-3-11-23-14-16)26-27(19)20-9-7-18(8-10-20)25-22(28)17-6-4-12-24-15-17/h3-15H,2H2,1H3,(H,25,28)

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InChIKey

InChI 1.03CCAFHMPMIJBDRP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[5-ethyl-3-(pyridin-3-yl)-1H-pyrazol-1-yl]phenyl}pyridine-3-carboxamide
OpenEye OEToolkits 1.7.0N-[4-(5-ethyl-3-pyridin-3-yl-pyrazol-1-yl)phenyl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3otq:
Soluble Epoxide Hydrolase in complex with pyrazole antagonist

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