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- ChemComp-1SE: N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1SE
NameName: N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide

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Chemical information

Composition
Formula: C19H14N4O5 / Number of atoms: 42 / Formula weight: 378.338 / Formal charge: 0
Others

4kpx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1SE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KPX
History
Create componentMay 17, 2013
Initial releaseOct 15, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)c1)cc2)c3ncccc3
CACTVS 3.370Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)

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InChIKey

InChI 1.03QFXQBOSIGGGQEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide
OpenEye OEToolkits 1.7.6N-[4-[(3-nitro-4-oxidanyl-phenyl)carbonylamino]phenyl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4kpx:
Hin GlmU bound to WG766

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