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- ChemComp-9WK: 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9WK
NameName: 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide

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Chemical information

Composition
Formula: C19H18ClFN4O / Number of atoms: 44 / Formula weight: 372.824 / Formal charge: 0
Others

5ois

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9WK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OIS
History
Create componentJul 19, 2017
Initial releaseFeb 14, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N

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InChI

InChI 1.03InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)

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InChIKey

InChI 1.03HOVSFDUYYXXWGJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide

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PDB entries

Showing all 1 items

PDB-5ois:
InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide

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