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- ChemComp-4NB: 4-NITROBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 4NB
NameName: 4-nitrobenzoic acid / Synonyms: PARA NITROBENZOIC ACID

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Chemical information

Composition
Formula: C7H5NO4 / Number of atoms: 17 / Formula weight: 167.119 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4NB
History
Create componentJul 24, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=[N+]([O-])c1ccc(C(=O)O)cc1
CACTVS 3.341OC(=O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

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InChIKey

InChI 1.03OTLNPYWUJOZPPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrobenzoic acid
OpenEye OEToolkits 1.5.04-nitrobenzoic acid

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PDB entries

Showing all 4 items

PDB-3cht:
Crystal Structure of Di-iron AurF with partially bound Ligand

PDB-5j8g:
Structure of nitroreductase from E. cloacae complexed with para-nitrobenzoic acid

PDB-5n3j:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid

PDB-7pgb:
NaV_Ae1/Sp1CTD_pore-SAT09 complex

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