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- ChemComp-ZCQ: 3-nitrophenol -

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Basic information

EntryDatabase: PDB chemical components / ID: ZCQ
NameName: 3-nitrophenol

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Chemical information

Composition
Formula: C6H5NO3 / Number of atoms: 15 / Formula weight: 139.109 / Formal charge: 0
Others

1eei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZCQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1EEI
History
Create componentDec 17, 2012
Initial releaseAug 28, 2019
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 12.01O=[N+]([O-])c1cccc(O)c1
CACTVS 3.370Oc1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370Oc1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H

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InChIKey

InChI 1.03RTZZCYNQPHTPPL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-nitrophenol
OpenEye OEToolkits 1.7.63-nitrophenol

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PDB entries

Showing all 3 items

PDB-6qmu:
A tetrahedral boronic acid diester formed by a non-natural amino acid in the ligand pocket of an engineered lipocalin

PDB-6sdo:
Trypanosoma cruzi farnesyl diphosphate synthase in complex with 3np

PDB-9qld:
Rhombohedral crystalline form of human insulin complexed with m-nitrophenol

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