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- ChemComp-0MM: [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0MM
NameName: [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone

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Chemical information

Composition
Formula: C20H17Cl2N5O4 / Number of atoms: 48 / Formula weight: 462.286 / Formal charge: 0
Others

3tg6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0MM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TG6
History
Create componentAug 24, 2011
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / 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 12.01[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(Cl)nccc2)C)CC4
CACTVS 3.370Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C20H17Cl2N5O4/c1-12-17(18(24-31-12)14-3-2-6-23-19(14)22)20(28)26-9-7-25(8-10-26)16-5-4-13(27(29)30)11-15(16)21/h2-6,11H,7-10H2,1H3

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InChIKey

InChI 1.03OVZFTYKFOMVVNQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
OpenEye OEToolkits 1.7.2[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-[3-(2-chloranylpyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone

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PDB entries

Showing all 1 items

PDB-3tg6:
Crystal Structure of Influenza A Virus nucleoprotein with Ligand

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