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- ChemComp-5JC: 2,4-dichlorophenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5JC
NameName: 2,4-dichlorophenol

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Chemical information

Composition
Formula: C6H4Cl2O / Number of atoms: 13 / Formula weight: 163.001 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5JC / Ideal coordinates details: Corina
History
Create componentSep 30, 2015
Other modificationMar 24, 2016
Initial releaseMar 30, 2016
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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 12.01Clc1c(ccc(c1)Cl)O
CACTVS 3.385Oc1ccc(Cl)cc1Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)Cl)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Cl)cc1Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)Cl)O

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InChI

InChI 1.03InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

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InChIKey

InChI 1.03HFZWRUODUSTPEG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dichlorophenol
OpenEye OEToolkits 1.7.62,4-bis(chloranyl)phenol

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PDB entries

Showing all 6 items

PDB-5e1z:
Crystal structure of the organohalide sensing RdhR-CbdbA1625 transcriptional regulator in the 2,4-dichlorophenol bound form

PDB-5fs0:
crystal structure of the phenol-responsive sensory domain of the transcription activator PoxR with 2,4-dichlorophenol

PDB-6i7f:
Dehaloperoxidase B from Amphitrite ornata - complex with 2,4-dichlorophenol

PDB-7lzk:
DHP B in complex with 2,4-Dichlorophenol substrate

PDB-7lzn:
DHP B in complex with 2,4-Dichlorophenol substrate

PDB-8ejn:
Structure of dehaloperoxidase A in complex with 2,4-dichlorophenol

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