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- ChemComp-2CH: 2-CHLOROPHENOL -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2CH
NameName: 2-chlorophenol

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Chemical information

Composition
Formula: C6H5ClO / Number of atoms: 13 / Formula weight: 128.556 / Formal charge: 0
Others

1wbo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2CH / Model coordinates PDB-ID: 1WBO
History
Create componentNov 4, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Clc1ccccc1O
CACTVS 3.341Oc1ccccc1Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1ccccc1Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)Cl

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InChI

InChI 1.03InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

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InChIKey

InChI 1.03ISPYQTSUDJAMAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chlorophenol
OpenEye OEToolkits 1.5.02-chlorophenol

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PDB entries

Showing all 4 items

PDB-1wbo:
fragment based p38 inhibitors

PDB-4qor:
Structure of Bacillus pumilus catalase with chlorophenol bound.

PDB-7dqs:
E. coli GyrB ATPase domain in complex with 2-chlorophenol

PDB-8ags:
Cyclohexane epoxide soak of epoxide hydrolase from metagenomic source ch65 resulting in halogenated compound in the active site

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