Chemical Components in the PDB

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4CH : Summary

Code

4CH

One-letter code

X

Molecule name

4-chlorophenol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-chlorophenol
OpenEye OEToolkits 1.5.0 4-chlorophenol

Formula

C6 H5 Cl O

Formal charge

0

Molecular weight

128.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(O)cc1
SMILES CACTVS 3.341 Oc1ccc(Cl)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1O)Cl
Canonical SMILES CACTVS 3.341 Oc1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1O)Cl

IUPAC InChI

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

IUPAC InChI key

WXNZTHHGJRFXKQ-UHFFFAOYSA-N
4CH

wwPDB Information

Atom count

13 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned