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- ChemComp-YU7: 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: YU7
NameName: 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide

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Chemical information

Composition
Formula: C18H15ClN2O2 / Number of atoms: 38 / Formula weight: 326.777 / Formal charge: 0
Others

4bbp

Type: non-polymer / PDB classification: HETAIN / Three letter code: YU7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BBP
History
Create componentSep 27, 2012
Modify nameNov 7, 2012
Initial releaseOct 16, 2013
Modify descriptorSep 5, 2014
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 12.01Clc1ccccc1Cn2cc(c(c2)C(=O)NO)c3ccccc3
CACTVS 3.385ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl

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InChI

InChI 1.03InChI=1S/C18H15ClN2O2/c19-17-9-5-4-8-14(17)10-21-11-15(13-6-2-1-3-7-13)16(12-21)18(22)20-23/h1-9,11-12,23H,10H2,(H,20,22)

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InChIKey

InChI 1.03SFMZKKRSVVMNSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-chlorobenzyl)-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide
OpenEye OEToolkits 1.9.21-[(2-chlorophenyl)methyl]-N-oxidanyl-4-phenyl-pyrrole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4bbp:
X-ray structure of zinc bound ZnuA in complex with RDS51

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