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- ChemComp-LHM: N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: LHM
NameName: N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C15H16FN3O / Number of atoms: 36 / Formula weight: 273.305 / Formal charge: 0
Others

5qp3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QP3
History
Create componentFeb 22, 2019
Initial releaseMay 8, 2019
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 12.01N(Cc1ccc(cc1)F)C(=O)c2cnn3c2CCCC3
CACTVS 3.385Fc1ccc(CNC(=O)c2cnn3CCCCc23)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC(=O)c2cnn3c2CCCC3)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(CNC(=O)c2cnn3CCCCc23)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC(=O)c2cnn3c2CCCC3)F

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InChI

InChI 1.03InChI=1S/C15H16FN3O/c16-12-6-4-11(5-7-12)9-17-15(20)13-10-18-19-8-2-1-3-14(13)19/h4-7,10H,1-3,8-9H2,(H,17,20)

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InChIKey

InChI 1.03HVMSJMIBUMLXDJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5qp3:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1494850193

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