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- ChemComp-4CH: 4-chlorophenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CH
NameName: 4-chlorophenol

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Chemical information

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

3fny
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FNY
History
Create componentJan 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Clc1ccc(O)cc1
CACTVS 3.341Oc1ccc(Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1O)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1O)Cl

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InChI

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

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InChIKey

InChI 1.03WXNZTHHGJRFXKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chlorophenol
OpenEye OEToolkits 1.5.04-chlorophenol

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PDB entries

Showing all 6 items

PDB-3lb3:
Two-site competitive inhibition in dehaloperoxidase-hemoglobin

PDB-4awu:
Crystal structure of the oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L mutant in complex with para-chlorophenol

PDB-4df2:
P. stipitis OYE2.6 complexed with p-Chlorophenol

PDB-5m8w:
PCE reductive dehalogenase from S. multivorans in complex with 4-chlorophenol

PDB-7dqw:
E. coli GyrB ATPase domain in complex with 4-chlorophenol

PDB-7m0h:
DHP B in complex with 4-chlorophenol ligand

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