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- ChemComp-IA9: 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: IA9
NameName: 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

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Chemical information

Composition
Formula: C19H20ClFN4O3 / Number of atoms: 48 / Formula weight: 406.839 / Formal charge: 0
Others

4ia9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IA9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IA9
History
Create componentDec 13, 2012
Initial releaseDec 21, 2012
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 12.01Fc1ccc(c(Cl)c1C)C(=O)Nc3c(N2CCN(C)CC2)ccc(N(=O)=O)c3
CACTVS 3.370CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)[N](=O)=O
OpenEye OEToolkits 1.7.6Cc1c(ccc(c1Cl)C(=O)Nc2cc(ccc2N3CCN(CC3)C)N(=O)=O)F

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)[N](=O)=O
OpenEye OEToolkits 1.7.6Cc1c(ccc(c1Cl)C(=O)Nc2cc(ccc2N3CCN(CC3)C)N(=O)=O)F

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InChI

InChI 1.03InChI=1S/C19H20ClFN4O3/c1-12-15(21)5-4-14(18(12)20)19(26)22-16-11-13(25(27)28)3-6-17(16)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,26)

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InChIKey

InChI 1.03QHWMIGPLLWYRIR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
OpenEye OEToolkits 1.7.62-chloranyl-4-fluoranyl-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-4ia9:
Crystal structure of human WD REPEAT DOMAIN 5 in complex with 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

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