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- ChemComp-0MH: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0MH
NameName: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C27H24ClN5O6S / Number of atoms: 64 / Formula weight: 582.027 / Formal charge: 0
Others

4dyb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0MH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DYB
History
Create componentMar 1, 2012
Initial releaseMar 6, 2013
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

CACTVS 3.370COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5

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InChI

InChI 1.03InChI=1S/C27H24ClN5O6S/c1-16-24(25(30-39-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-40-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)

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InChIKey

InChI 1.03HDEDVIXSWBFUIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4dyb:
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-883559 Ligand Bound

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