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- ChemComp-713: N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 713
NameName: N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

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Chemical information

Composition
Formula: C20H19ClFN3O / Number of atoms: 45 / Formula weight: 371.836 / Formal charge: 0
Others

4qxm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 713 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QXM
History
Create componentAug 5, 2014
Initial releaseJul 22, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / 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

ACDLabs 12.01Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn3nc(cc3C)C
CACTVS 3.385Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
OpenEye OEToolkits 1.7.6Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
OpenEye OEToolkits 1.7.6Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)C

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InChI

InChI 1.03InChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26)

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InChIKey

InChI 1.03PUPDWYSTSLHVKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
OpenEye OEToolkits 1.7.6N-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

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PDB entries

Showing all 1 items

PDB-4qxm:
Crystal structure of the InhA:GSK_SB713 complex

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